Diff of the two buildlogs: -- --- b1/build.log 2025-08-31 21:47:48.847607931 +0000 +++ b2/build.log 2025-09-01 00:30:38.959626277 +0000 @@ -1,7 +1,7 @@ W: cgroups are not available on the host, not using them. I: pbuilder: network access will be disabled during build -I: Current time: Sat Oct 3 12:13:42 -12 2026 -I: pbuilder-time-stamp: 1791072822 +I: Current time: Mon Sep 1 11:55:12 +14 2025 +I: pbuilder-time-stamp: 1756677312 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -35,52 +35,84 @@ dpkg-source: info: applying script-shebang-line.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/694897/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1732628/tmp/hooks/D01_modify_environment starting +debug: Running on codethink04-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Aug 31 21:55 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/1732628/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1732628/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='694897' - PS1='# ' - PS2='> ' + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1732628 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.ThMXMHpq/pbuilderrc_mXxN --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.ThMXMHpq/b1 --logfile b1/build.log gromacs_2025.3-1.dsc' - SUDO_GID='109' - SUDO_HOME='/var/lib/jenkins' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/sbin/chroot' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.ThMXMHpq/pbuilderrc_04qu --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.ThMXMHpq/b2 --logfile b2/build.log gromacs_2025.3-1.dsc' + SUDO_GID=109 + SUDO_HOME=/var/lib/jenkins + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink03-arm64 6.12.41+deb13-cloud-arm64 #1 SMP Debian 6.12.41-1 (2025-08-12) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.12.41+deb13-cloud-arm64 #1 SMP Debian 6.12.41-1 (2025-08-12) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 10 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/694897/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1732628/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -196,6 +228,28 @@ 0 packages upgraded, 336 newly installed, 0 to remove and 0 not upgraded. Need to get 373 MB of archives. After unpacking 1705 MB will be used. Writing extended state information... +Ign http://deb.debian.org/debian unstable/main arm64 libexpat1 arm64 2.7.1-2 +Ign http://deb.debian.org/debian unstable/main arm64 poppler-data all 0.4.12-1 +Ign http://deb.debian.org/debian unstable/main arm64 libpython3.13-minimal arm64 3.13.7-1 +Ign http://deb.debian.org/debian unstable/main arm64 python3.13-minimal arm64 3.13.7-1 +Ign http://deb.debian.org/debian unstable/main arm64 python3-minimal arm64 3.13.7-1 +Ign http://deb.debian.org/debian unstable/main arm64 media-types all 13.0.0 +Ign http://deb.debian.org/debian unstable/main arm64 netbase all 6.5 +Ign http://deb.debian.org/debian unstable/main arm64 tzdata all 2025b-5 +Ign http://deb.debian.org/debian unstable/main arm64 libffi8 arm64 3.4.8-2 +Ign http://deb.debian.org/debian unstable/main arm64 readline-common all 8.3-2 +Ign http://deb.debian.org/debian unstable/main arm64 libreadline8t64 arm64 8.3-2 +Ign http://deb.debian.org/debian unstable/main arm64 libreadline8t64 arm64 8.3-2 +Ign http://deb.debian.org/debian unstable/main arm64 readline-common all 8.3-2 +Ign http://deb.debian.org/debian unstable/main arm64 libffi8 arm64 3.4.8-2 +Ign http://deb.debian.org/debian unstable/main arm64 tzdata all 2025b-5 +Ign http://deb.debian.org/debian unstable/main arm64 netbase all 6.5 +Ign http://deb.debian.org/debian unstable/main arm64 media-types all 13.0.0 +Ign http://deb.debian.org/debian unstable/main arm64 python3-minimal arm64 3.13.7-1 +Ign http://deb.debian.org/debian unstable/main arm64 python3.13-minimal arm64 3.13.7-1 +Ign http://deb.debian.org/debian unstable/main arm64 libpython3.13-minimal arm64 3.13.7-1 +Ign http://deb.debian.org/debian unstable/main arm64 poppler-data all 0.4.12-1 +Ign http://deb.debian.org/debian unstable/main arm64 libexpat1 arm64 2.7.1-2 Get: 1 http://deb.debian.org/debian unstable/main arm64 libexpat1 arm64 2.7.1-2 [93.3 kB] Get: 2 http://deb.debian.org/debian unstable/main arm64 poppler-data all 0.4.12-1 [1601 kB] Get: 3 http://deb.debian.org/debian unstable/main arm64 libpython3.13-minimal arm64 3.13.7-1 [857 kB] @@ -532,7 +586,7 @@ Get: 334 http://deb.debian.org/debian unstable/main arm64 texlive-latex-recommended all 2025.20250727-3 [8454 kB] Get: 335 http://deb.debian.org/debian unstable/main arm64 texlive-pictures all 2025.20250727-3 [22.1 MB] Get: 336 http://deb.debian.org/debian unstable/main arm64 texlive-latex-extra all 2025.20250727-3 [27.4 MB] -Fetched 373 MB in 5s (75.6 MB/s) +Fetched 373 MB in 26s (14.2 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20011 files and directories currently installed.) @@ -1616,8 +1670,8 @@ Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' -Local time is now: Sun Oct 4 00:16:24 UTC 2026. -Universal Time is now: Sun Oct 4 00:16:24 UTC 2026. +Local time is now: Sun Aug 31 22:26:29 UTC 2025. +Universal Time is now: Sun Aug 31 22:26:29 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:arm64 (1:1.1.8-1+b2) ... @@ -1939,7 +1993,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2025.3/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2025.3-1_source.changes +I: user script /srv/workspace/pbuilder/1732628/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/1732628/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2025.3/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2025.3-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2025.3-1 dpkg-buildpackage: info: source distribution unstable @@ -2165,8 +2223,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (36.2s) --- Generating done (0.9s) +-- Configuring done (21.4s) +-- Generating done (0.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2025.3 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.3-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2386,8 +2444,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (23.0s) --- Generating done (0.8s) +-- Configuring done (19.9s) +-- Generating done (0.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.3 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.3-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2625,8 +2683,8 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (27.5s) --- Generating done (0.9s) +-- Configuring done (23.4s) +-- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.3 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.3-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -2860,8 +2918,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (32.4s) --- Generating done (0.9s) +-- Configuring done (23.0s) +-- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/mpi-dp touch configure-stamp dh_testdir @@ -2874,90 +2932,90 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic 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Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwlzh.c cd /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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+/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractoption.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/energyterm.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/mdrun.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractoption.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF 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src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 0%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_array.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_malloc.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_float.cpp @@ -2966,70 +3024,68 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/lock.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 0%] Built target internal_rpc_xdr -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/bcast.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/p2p_wait.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/dict.c +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/fixpoint.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 0%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/huffman.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/collective.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/profile.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/comm.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvaratoms.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 0%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/huffmem.c +[ 0%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/comm.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 0%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/widemuldiv.c /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -3037,46 +3093,47 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory 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-O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/once.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/optionsassigner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 4%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_coordnums.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_distances.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 4%] Built target options cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_torchann.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_volmaps.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 6%] Built target pulling +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_rotations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_torchann.cpp /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment 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/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_volmaps.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidesimulationworkload.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 8%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/findallgputasks.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/reportgpuusage.cpp /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" @@ -3093,60 +3154,57 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o 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CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include 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&& /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/statepropagatordata.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 12%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 12%] Built target colvars_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 14%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -3900,11 +3958,11 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/printtime.cpp /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 494 | t_nrnb* nrnb) | ^ +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/baseversion-gen.cpp @@ -3978,64 +4036,64 @@ /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/share/template /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/share/template /build/reproducible-path/gromacs-2025.3/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/integrator.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/resourceassignment.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdsignals.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/status.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/system.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/version.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 93%] Built target gmx -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdsignals.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/template.dir/link.d CMakeFiles/template.dir/template.cpp.o -o ../../bin/template ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 93%] Built target template -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/transformations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/util/setup.cpp @@ -4050,19 +4108,19 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 97%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic 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'/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.3/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -4082,177 +4140,174 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractoption.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include 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-DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/eigensolver.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/energyterm.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/mdrun.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp [ 2%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_float.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/lock.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/pthreads.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 2%] Built target internal_rpc_xdr -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c 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-MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/huffman.c -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/collective.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 2%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractsection.cpp +[ 2%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/profile.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/collective.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 2%] Built target energyanalysis -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/matrix.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/profile.cpp +cd 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src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/reduce.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 2%] Built target gmx_objlib +[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/list.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/filenameoptionmanager.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 2%] Built target linearalgebra cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_meta.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 6%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -4260,35 +4315,42 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_rotations.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 6%] Built target options cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF 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-MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarparams.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarparse.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 10%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" @@ -4296,8 +4358,6 @@ /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" @@ -4305,46 +4365,44 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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/build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/propagator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/nr_jacobi.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/signallers.cpp @@ -4352,9 +4410,9 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/trajectoryelement.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 14%] Built target colvars_objlib +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend @@ -5109,11 +5167,11 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/printtime.cpp /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 494 | t_nrnb* nrnb) | ^ +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/baseversion-gen.cpp @@ -5188,55 +5246,55 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/resourceassignment.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/integrator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/interactions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/molecules.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/nbnxmsetuphelpers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdsignals.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/nbnxmsetuphelpers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/particlesequencer.cpp -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/simulationstate.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/resourceassignment.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 95%] Built target gmx -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/exceptions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include 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-I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/virials.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/transformations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/conversions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/convertGmxToNblib.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdmodule.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdsignals.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/session.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/status.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/system.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/version.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/util/setup.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_d.so.0 -o ../../lib/libgmxapi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_d.so.0.4.0 ../../lib/libgmxapi_d.so.0 ../../lib/libgmxapi_d.so @@ -5250,17 +5308,17 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 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../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.3/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -5285,109 +5343,109 @@ /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs 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PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make 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'/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 0%] Built target internal_rpc_xdr +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 0%] Built target mdrun_objlib +[ 0%] Built target internal_rpc_xdr make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +[ 1%] Built target tng_io_obj +[ 1%] Built target scanner +[ 1%] Built target energyanalysis make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -[ 0%] Built target lmfit_objlib -[ 0%] Built target mdrun_objlib -[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 1%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 3%] Built target thread_mpi +[ 3%] Built target lmfit_objlib +[ 3%] Built target release-version-info +[ 3%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 0%] Built target scanner -[ 2%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic 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'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -5522,150 +5580,139 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests 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/build/reproducible-path/gromacs-2025.3/src/testutils/tests/mpitest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/basic 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/src/testutils/tests/interactivetest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/awh_setup.cpp /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/calcvir.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 64%] Built target testutils-mpi-test -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 64%] Built target plumed_applied_forces-test cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/tests/testasserts_tests.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simulatorcomparison.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 64%] Built target nblib_test_infrastructure +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" 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-DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 64%] Built target plumed_applied_forces-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp -[ 64%] Built target nonbonded-fep-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/biasstate.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/booltype.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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qmmm_applied_forces-test /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -5673,15 +5720,10 @@ /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 64%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" @@ -5689,32 +5731,19 @@ /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests/electricfield.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/constrtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 64%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask128.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/freeenergyparameters.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -cd 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-/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 64%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" @@ -5722,14 +5751,22 @@ /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 64%] Built target applied_forces-test +[ 64%] Built target density_fitting_applied_forces-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevin.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/cstringutil.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 64%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/tests/xvgtest_tests.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 64%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" @@ -5737,9 +5774,23 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevintestdata.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 64%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask32.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/position_restraints.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask64.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp +[ 65%] Built target nbnxm-gpu-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/freeenergyparameters.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 66%] Built target nnpot_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/cstringutil.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevin.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" @@ -5765,26 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp -[ 66%] Built target nbnxm-gpu-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/enumerationhelpers.cpp -/build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, gmx::LJCombinationRule)': -/build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp:94:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 94 | const LJCombinationRule ljCombinationRule) - | ^ -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestdata.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 66%] Built target listed_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" @@ -5792,7 +5842,6 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests/hashedmap.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/fixedcapacityvector.cpp /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -5800,21 +5849,13 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/parrinellorahman.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 66%] Built target onlinehelp-test-shared -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o 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'/build/reproducible-path/gromacs-2025.3/build/basic' -[ 66%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settle.cpp 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-I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 66%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fft/tests 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmegathertest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestdata.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests/device_stream_manager.cpp +[ 66%] Built target domdec-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 67%] Built target domdec-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 67%] Built target nbnxm-test +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make 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'/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests/devicetransfers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 67%] Built target fft-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/logger.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests/hostallocator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settletestrunners.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/boxmatrix.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 69%] Built target ewald-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdspan/tests/extensions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 69%] Built target hardware-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2025.3/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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/usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 69%] Built target ewald-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -5950,44 +6030,47 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/coordinatetransformation.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/mdgpugraph.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" 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/usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 73%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/invertmatrix.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/dofit.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 71%] Built target gpu_utils-test +[ 74%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/template_mp.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/option.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/normaldistribution.cpp /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" @@ -6018,14 +6090,11 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/restraint/tests/manager.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" 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"CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 74%] Built target mdlib-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/option.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/pbc.cpp -cd 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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+make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/exclusionblocks.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 76%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/idef.cpp /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -6093,18 +6176,7 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/neldermead.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 75%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 75%] Built target timing-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/index.cpp /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -6112,6 +6184,13 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/base.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 76%] Built target random-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/bootstrap_loadstore.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -6119,26 +6198,14 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include 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src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/compat/tests/pointers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" @@ -6146,9 +6213,13 @@ /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/entropy.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 75%] Built target compat-test +[ 76%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -6156,22 +6227,41 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/convparm.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/paddedvector.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/editconf.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 75%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar_util.cpp +[ 78%] Built target options-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/symtab.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 78%] Built target compat-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_integer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/genion.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_memory.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/genrestr.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_mindist.cpp +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 78%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 78%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -6230,9 +6294,10 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests/autocorr.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 78%] Built target pdb2gmx2-test +[ 79%] Built target topology-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -6240,10 +6305,18 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/datatest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/mock_datamodule.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 79%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd4_math.cpp /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -6251,19 +6324,8 @@ /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/builder.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 79%] Built target topology-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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&& /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/outputadapters.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 80%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/register.cpp -cd 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 79%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -6296,7 +6349,7 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/dump.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 82%] Built target correlations-test +[ 80%] Built target correlations-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" @@ -6304,16 +6357,23 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/legacyenergy.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 82%] Built target pdb2gmx3-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/outputadapters.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_vector_operations.cpp -cd 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd4_vector_operations.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" 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directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 82%] Built target energyanalysis-test +[ 83%] Built target math-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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"CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/confio.cpp +[ 84%] Built target simd-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build +[ 84%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/register.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/tests/indexutil.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 82%] Built target analysisdata-test-shared +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/trjconv.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/requirements.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -6356,25 +6416,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd4_vector_operations.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/setbothtime.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 84%] Built target simd-test +[ 85%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -6382,26 +6432,32 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/tests/selectioncollection.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/topdirs.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/mrcserializer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/outputfiles.cpp +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 84%] Built target coordinateio-test +[ 85%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o 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-DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/swapcoords.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 85%] Built target gmxpreprocess-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/convert-tpr.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/interactiveMD.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +[ 85%] Built target mdrun-modules-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF 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../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 87%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 87%] Built target tool-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/timecontrol.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -6427,12 +6498,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/swapcoords.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/constantacceleration.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 87%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/termination.cpp /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/boxdeformation.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/termination.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/timecontrol.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/constantacceleration.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 87%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -6478,10 +6537,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 87%] Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 87%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -6489,54 +6557,50 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/xvgio.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisim.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 88%] Built target mdrun-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 87%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" -[ 87%] Built target mdrun-tpi-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" +[ 88%] Built target minimize-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisimtest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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'/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 88%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -6544,11 +6608,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/replicaexchange.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -6556,9 +6615,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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"CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 88%] Built target mdrun-test +[ 89%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" @@ -6566,18 +6630,7 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 88%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 88%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -6585,13 +6638,7 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 89%] Built target fileio-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -6599,10 +6646,9 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/expandedensemble.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 89%] Built target mdrun-multisim-test +[ 89%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -6610,7 +6656,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 89%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -6618,16 +6669,16 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 89%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 89%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -6635,6 +6686,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simulator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 89%] Built target mdrun-coordination-basic-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -6642,17 +6698,18 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 89%] Built target mdrun-coordination-basic-test +[ 89%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 89%] Built target mdrun-coordination-coupling-test +[ 89%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -6667,23 +6725,28 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests/workflow.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 89%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 89%] Built target mdrun-coordination-constraints-test cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 91%] Built target mdrun-multisim-replex-equivalence-test +[ 89%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" @@ -6691,7 +6754,8 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/box.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -6699,11 +6763,9 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/tpr.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/interactions.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 92%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" @@ -6711,17 +6773,25 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/gmxcalculator.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/interactions.cpp +[ 91%] Built target workflow-details-test cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/simstate.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 92%] Built target mdrun-rotation-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 91%] Built target mdrun-vsites-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 92%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 92%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/particletype.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 93%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -6729,6 +6799,14 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/bondtypes.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/gmxcalculator.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 93%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests 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-I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/gmxcalculator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/molecules.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 93%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/particletype.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 94%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 93%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/listedtesthelpers.cpp +[ 94%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -6756,21 +6833,30 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 93%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbnxmsetup.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/topology.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/typetests.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 94%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o 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../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 94%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/conversions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 94%] Built target nblib-util-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -6778,19 +6864,9 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 94%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -6798,10 +6874,8 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbnxmsetup.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 94%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -6809,10 +6883,8 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineparser.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 94%] Built target plumed_md-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -6833,88 +6906,73 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/filenm.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 94%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/average.cpp +[ 96%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/arraydata.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 94%] Built target plumed_md-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/angle.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" 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/build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 96%] Built target analysisdata-test +[ 96%] Built target nblib-tests +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 97%] Built target nblib-setup-test +[ 98%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/scattering.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp -/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 97%] Built target nblib-tests cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +[ 98%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 98%] Built target trajectoryanalysis-test -cd /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -6980,7 +7038,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -75897031 +1: Setting the LD random seed to -1074102555 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7004,11 +7062,14 @@ 1: 1: Writing final coordinates. 1: +1: NOTE: 37 % of the run time was spent in pair search, +1: you might want to increase nstlist (this has no effect on accuracy) +1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 189.9 +1: Time: 0.137 0.069 197.9 1: (ns/day) (hour/ns) -1: Performance: 559.812 0.043 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (271 ms) +1: Performance: 7.337 3.271 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (488 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7040,7 +7101,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -541857793 +1: Setting the LD random seed to 1744535318 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7065,10 +7126,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 188.8 +1: Time: 0.002 0.001 189.6 1: (ns/day) (hour/ns) -1: Performance: 736.257 0.033 -1: [ OK ] GmxApiTest.RunnerBasicMD (244 ms) +1: Performance: 625.071 0.038 +1: [ OK ] GmxApiTest.RunnerBasicMD (257 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7104,7 +7165,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -773342236 +1: Setting the LD random seed to -1738572933 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7129,9 +7190,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.3 +1: Time: 0.002 0.001 192.8 1: (ns/day) (hour/ns) -1: Performance: 3348.404 0.007 +1: Performance: 3137.759 0.008 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7149,10 +7210,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.3 +1: Time: 0.003 0.001 193.7 1: (ns/day) (hour/ns) -1: Performance: 3462.279 0.007 -1: [ OK ] GmxApiTest.RunnerReinitialize (251 ms) +1: Performance: 2597.163 0.009 +1: [ OK ] GmxApiTest.RunnerReinitialize (243 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7184,7 +7245,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -204378115 +1: Setting the LD random seed to -35395108 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7209,9 +7270,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 189.0 +1: Time: 0.001 0.001 189.7 1: (ns/day) (hour/ns) -1: Performance: 761.609 0.032 +1: Performance: 668.356 0.036 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -7250,11 +7311,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 193.3 +1: Time: 0.001 0.001 191.8 1: (ns/day) (hour/ns) -1: Performance: 725.441 0.033 +1: Performance: 810.755 0.030 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (239 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (254 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7288,7 +7349,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -167821961 +1: Setting the LD random seed to 1607333357 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7313,9 +7374,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 189.9 +1: Time: 0.002 0.001 190.2 1: (ns/day) (hour/ns) -1: Performance: 1136.462 0.021 +1: Performance: 954.665 0.025 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -7333,10 +7394,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.4 +1: Time: 0.001 0.001 186.4 1: (ns/day) (hour/ns) -1: Performance: 604.948 0.040 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (237 ms) +1: Performance: 557.534 0.043 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (257 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7355,7 +7416,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1454605 +1: Setting the LD random seed to -912277539 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7376,17 +7437,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (220 ms) +1: [ OK ] GmxApiTest.SystemConstruction (236 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (1466 ms total) +1: [----------] 9 tests from GmxApiTest (1737 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (1514 ms total) +1: [==========] 9 tests from 1 test suite ran. (1798 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.56 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.92 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7414,7 +7475,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 536182709 +2: Setting the LD random seed to -402661377 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7435,7 +7496,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (239 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (236 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7454,7 +7515,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -288393889 +2: Setting the LD random seed to -906308901 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7475,13 +7536,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (223 ms) -2: [----------] 2 tests from GmxApiTest (463 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (219 ms) +2: [----------] 2 tests from GmxApiTest (457 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (471 ms total) +2: [==========] 2 tests from 1 test suite ran. (464 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.49 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.48 sec test 3 Start 3: NbLibListedForcesTests @@ -7500,14 +7561,14 @@ 3: [ RUN ] NBlibTest.ListedForceBuffer 3: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 3: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct -3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) +3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (1 ms) 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes -3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) +3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (3 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison -3: [ OK ] NBlibTest.EndToEndListedComparison (1 ms) +3: [ OK ] NBlibTest.EndToEndListedComparison (5 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect 3: [ OK ] NBlibTest.shiftForcesAreCorrect (11 ms) -3: [----------] 8 tests from NBlibTest (13 ms total) +3: [----------] 8 tests from NBlibTest (22 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7564,8 +7625,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (10 ms) +3: [----------] 1 test from LinearChainDataFixture (10 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -7641,13 +7702,13 @@ 3: 3: [----------] 1 test from ListedTransformations 3: [ RUN ] ListedTransformations.SortInteractionIndices -3: [ OK ] ListedTransformations.SortInteractionIndices (0 ms) -3: [----------] 1 test from ListedTransformations (0 ms total) +3: [ OK ] ListedTransformations.SortInteractionIndices (1 ms) +3: [----------] 1 test from ListedTransformations (1 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (21 ms total) +3: [==========] 44 tests from 22 test suites ran. (41 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.04 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.06 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7658,7 +7719,7 @@ 4: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec + 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.03 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -7692,7 +7753,7 @@ 6: [ RUN ] NBlibTest.generateVelocityCheckNumbers 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms) -6: [----------] 6 tests from NBlibTest (1 ms total) +6: [----------] 6 tests from NBlibTest (0 ms total) 6: 6: [----------] 10 tests from NblibTraitsUtils 6: [ RUN ] NblibTraitsUtils.FuseTwo @@ -7720,7 +7781,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (1 ms total) 6: [ PASSED ] 16 tests. - 6/92 Test #6: NbLibUtilTests ............................ Passed 0.01 sec + 6/92 Test #6: NbLibUtilTests ............................ Passed 0.03 sec test 7 Start 7: NbLibSetupTests @@ -7769,7 +7830,7 @@ 7: [ RUN ] NBlibTest.AtWorks 7: [ OK ] NBlibTest.AtWorks (0 ms) 7: [ RUN ] NBlibTest.AtThrows -7: [ OK ] NBlibTest.AtThrows (0 ms) +7: [ OK ] NBlibTest.AtThrows (1 ms) 7: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 7: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 7: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass @@ -7814,7 +7875,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (2 ms total) +7: [----------] 41 tests from NBlibTest (9 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -7855,9 +7916,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (3 ms total) +7: [==========] 57 tests from 3 test suites ran. (10 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.03 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.05 sec test 8 Start 8: NbLibTprTests @@ -7948,7 +8009,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (5 ms) +8: [ OK ] TprReaderTest.Spc2Reads (4 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -8020,13 +8081,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -8: [----------] 4 tests from TprReaderTest (25 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (6 ms) +8: [----------] 4 tests from TprReaderTest (24 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (37 ms total) +8: [==========] 4 tests from 1 test suite ran. (35 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.05 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.06 sec test 9 Start 9: NbLibIntegrationTests @@ -8037,7 +8098,7 @@ 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (6 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect @@ -8076,12 +8137,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (6 ms total) +9: [----------] 20 tests from NBlibTest (12 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (6 ms total) +9: [==========] 20 tests from 1 test suite ran. (12 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec test 10 Start 10: NbLibIntegratorTests @@ -8109,7 +8170,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (6 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -8128,7 +8189,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (7 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -8237,7 +8298,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (2 ms total) +11: [----------] 37 tests from ReferenceDataTest (4 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8279,9 +8340,9 @@ 11: [----------] 4 tests from XvgTests (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (7 ms total) +11: [==========] 75 tests from 7 test suites ran. (13 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8292,8 +8353,8 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (1 ms) -12: [----------] 1 test from MpiSelfTest (2 ms total) +12: [ OK ] MpiSelfTest.Runs (2 ms) +12: [----------] 1 test from MpiSelfTest (3 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (3 ms total) @@ -8962,14 +9023,14 @@ 13: 13: [----------] 4 tests from KeyValueTreeSerializerTest 13: [ RUN ] KeyValueTreeSerializerTest.EmptyTree -13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (1 ms) +13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (2 ms total) +13: [----------] 4 tests from KeyValueTreeSerializerTest (1 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -8986,12 +9047,12 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (3 ms total) +13: [----------] 7 tests from TreeValueTransformTest (2 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError -13: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) -13: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) +13: [ OK ] TreeValueTransformErrorTest.ConversionError (1 ms) +13: [----------] 1 test from TreeValueTransformErrorTest (1 ms total) 13: 13: [----------] 9 tests from ListOfLists 13: [ RUN ] ListOfLists.EmptyListOfListsWorks @@ -9020,7 +9081,7 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (1 ms) +13: [ OK ] LoggerTest.LogsToFile (0 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams @@ -9029,7 +9090,7 @@ 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (3 ms total) +13: [----------] 7 tests from LoggerTest (2 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9224,7 +9285,7 @@ 13: [ OK ] TextWriterTest.TracksNewlines (0 ms) 13: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -13: [----------] 6 tests from TextWriterTest (2 ms total) +13: [----------] 6 tests from TextWriterTest (1 ms total) 13: 13: [----------] 1 test from TypeTraitsTest 13: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -9323,7 +9384,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (3 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (2 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9343,7 +9404,7 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (24 ms total) +13: [==========] 420 tests from 65 test suites ran. (16 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST @@ -9361,13 +9422,13 @@ 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (3 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (4 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (4 ms total) 14: [ PASSED ] 2 tests. -14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec +14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -9378,13 +9439,13 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 @@ -9432,7 +9493,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 @@ -9452,11 +9513,11 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 @@ -9521,7 +9582,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (29 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (44 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9539,9 +9600,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (2 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (32 ms total) +15: [==========] 78 tests from 2 test suites ran. (46 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.05 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.06 sec test 16 Start 16: MdlibUnitTest @@ -9664,7 +9725,7 @@ 16: [ RUN ] UpdateGroupsTest.WithTwoMoltypes 16: [ OK ] UpdateGroupsTest.WithTwoMoltypes (0 ms) 16: [ RUN ] UpdateGroupsTest.LogsWhenSizesAreInvalid -16: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (1 ms) +16: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 16: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 16: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) 16: [----------] 13 tests from UpdateGroupsTest (1 ms total) @@ -9672,7 +9733,7 @@ 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs 16: [ OK ] UpdateGroupsCog.ComputesCogs (1 ms) -16: [----------] 1 test from UpdateGroupsCog (1 ms total) +16: [----------] 1 test from UpdateGroupsCog (2 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -9683,7 +9744,7 @@ 16: 16: [----------] 28 tests from WithParameters/ConstraintsTest 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (3 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 @@ -9707,9 +9768,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (7 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (12 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (6 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (9 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -9738,29 +9799,29 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (21 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (30 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (6 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (7 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 ms) @@ -9769,15 +9830,15 @@ 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (3 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (27 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (2 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (29 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 -16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (0 ms) +16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (1 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 @@ -9941,7 +10002,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (6 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (7 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -9957,7 +10018,7 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -9967,16 +10028,16 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (23 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (26 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -10259,7 +10320,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (39 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (41 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -10542,7 +10603,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (30 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (36 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10825,7 +10886,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (25 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (32 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -11108,7 +11169,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (19 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (30 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -11391,7 +11452,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (17 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (22 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -11463,7 +11524,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 @@ -11674,7 +11735,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (20 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (17 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -11700,15 +11761,15 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) 16: [----------] 13 tests from WithParameters/SettleTest (8 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (249 ms total) +16: [==========] 1032 tests from 27 test suites ran. (293 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.33 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.36 sec test 17 Start 17: AwhTest @@ -11728,8 +11789,8 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (1 ms) -17: [----------] 1 test from BiasTest (1 ms total) +17: [ OK ] BiasTest.DetectsCovering (8 ms) +17: [----------] 1 test from BiasTest (8 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood @@ -11738,17 +11799,17 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (1 ms) +17: [ OK ] BiasSharingTest.SharingWorks (49 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (4 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (92 ms) +17: [----------] 2 tests from BiasSharingTest (143 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering 17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy -17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (4 ms total) +17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (1 ms) +17: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -11787,10 +11848,10 @@ 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (6 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (5 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (19 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (20 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -11798,13 +11859,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (15 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (15 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (18 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (55 ms total) +17: [==========] 27 tests from 10 test suites ran. (204 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.07 sec +17/92 Test #17: AwhTest ................................... Passed 0.22 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11815,10 +11876,10 @@ 18: [----------] Global test environment set-up. 18: [----------] 2 tests from DensityFittingTest 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows -18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) +18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (2 ms) 18: [ RUN ] DensityFittingTest.SingleAtom -18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (1 ms total) +18: [ OK ] DensityFittingTest.SingleAtom (1 ms) +18: [----------] 2 tests from DensityFittingTest (3 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -11839,8 +11900,8 @@ 18: 18: [----------] 1 test from DensityFittingForceProviderState 18: [ RUN ] DensityFittingForceProviderState.RoundTripSaving -18: [ OK ] DensityFittingForceProviderState.RoundTripSaving (0 ms) -18: [----------] 1 test from DensityFittingForceProviderState (0 ms total) +18: [ OK ] DensityFittingForceProviderState.RoundTripSaving (1 ms) +18: [----------] 1 test from DensityFittingForceProviderState (1 ms total) 18: 18: [----------] 8 tests from DensityFittingOptionsTest 18: [ RUN ] DensityFittingOptionsTest.DefaultParameters @@ -11859,10 +11920,10 @@ 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (2 ms total) +18: [==========] 18 tests from 4 test suites ran. (8 ms total) 18: [ PASSED ] 18 tests. 18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec test 19 @@ -11877,10 +11938,10 @@ 19: [ RUN ] QMMMInputGeneratorTest.CanConstruct 19: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink -19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) +19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (1 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (1 ms total) +19: [----------] 3 tests from QMMMInputGeneratorTest (2 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -11909,7 +11970,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to -1285161987 +19: Setting the LD random seed to -269516817 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11922,7 +11983,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (7 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11947,7 +12008,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to -781197864 +19: Setting the LD random seed to -406716467 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11985,7 +12046,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to 1744168959 +19: Setting the LD random seed to -4223010 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11998,7 +12059,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (7 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -12023,7 +12084,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to -1348616354 +19: Setting the LD random seed to 654023551 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12045,7 +12106,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (10 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (12 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -12081,7 +12142,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to -204572673 +19: Setting the LD random seed to -152093701 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12105,7 +12166,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12129,7 +12190,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -19: Setting the LD random seed to -1074331733 +19: Setting the LD random seed to -1093535810 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12143,8 +12204,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (34 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (47 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12158,14 +12219,14 @@ 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup -19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) +19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (1 ms) 19: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack -19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) +19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (1 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (1 ms total) +19: [----------] 9 tests from QMMMOptionsTest (6 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -12178,9 +12239,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (37 ms total) +19: [==========] 21 tests from 5 test suites ran. (58 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.05 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.07 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12227,7 +12288,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -1082560513 +20: Setting the LD random seed to -1078026608 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12240,10 +12301,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (7 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (40 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (9 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (42 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12270,7 +12331,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -16786007 +20: Setting the LD random seed to 1068939986 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12308,7 +12369,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -25250374 +20: Setting the LD random seed to -151027713 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12321,7 +12382,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (4 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12346,7 +12407,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -571637780 +20: Setting the LD random seed to -1126498571 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12359,7 +12420,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12384,7 +12445,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -939557049 +20: Setting the LD random seed to -1413746985 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12397,8 +12458,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (20 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (10 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (22 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12427,7 +12488,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -1882210865 +20: Setting the LD random seed to 2142756311 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12440,7 +12501,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (4 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12465,7 +12526,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -18891052 +20: Setting the LD random seed to -37805087 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12478,7 +12539,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12503,7 +12564,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -42020962 +20: Setting the LD random seed to -659969 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12516,7 +12577,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (8 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (23 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12541,7 +12602,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -20: Setting the LD random seed to -135988297 +20: Setting the LD random seed to -1141392002 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12563,13 +12624,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (26 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (42 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (22 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (57 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (73 ms total) +20: [==========] 16 tests from 4 test suites ran. (123 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.09 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.14 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -12580,7 +12641,7 @@ 21: [----------] Global test environment set-up. 21: [----------] 8 tests from PlumedOptionsTest 21: [ RUN ] PlumedOptionsTest.defaultConstructor -21: [ OK ] PlumedOptionsTest.defaultConstructor (0 ms) +21: [ OK ] PlumedOptionsTest.defaultConstructor (5 ms) 21: [ RUN ] PlumedOptionsTest.setTimeStep 21: [ OK ] PlumedOptionsTest.setTimeStep (0 ms) 21: [ RUN ] PlumedOptionsTest.setStartingBehavior @@ -12719,7 +12780,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to 2061496953 +21: Setting the LD random seed to 2147285887 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -12732,7 +12793,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1381394 +21: Setting the LD random seed to -36848194 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -12752,7 +12813,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1413615641 +21: Setting the LD random seed to -50340877 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12772,7 +12833,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -8995121 +21: Setting the LD random seed to -91262987 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12790,7 +12851,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -69835283 +21: Setting the LD random seed to -1134838657 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12802,7 +12863,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -273219681 +21: Setting the LD random seed to 1335539711 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -12827,13 +12888,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (268 ms) -21: [----------] 8 tests from PlumedOptionsTest (271 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (279 ms) +21: [----------] 8 tests from PlumedOptionsTest (286 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (271 ms total) +21: [==========] 8 tests from 1 test suite ran. (286 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.29 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.31 sec test 22 Start 22: PlumedMDTests @@ -12851,10 +12912,10 @@ 22: ./src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp:92: Skipped 22: The GMX_TEST_PLUMED_KERNEL_IS_AVAILABLE environment variable is not set, and the PLUMED kernel was not found. 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 (0 ms) -22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) +22: [----------] 2 tests from SimplePlumedMD/PlumedRun (1 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (7 ms total) +22: [==========] 2 tests from 1 test suite ran. (9 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 @@ -12884,7 +12945,7 @@ 23: [ OK ] NNPotOptionsTest.OutputDefaultValuesWhenActive (0 ms) 23: [ RUN ] NNPotOptionsTest.InternalsToKvtAndBack 23: [ OK ] NNPotOptionsTest.InternalsToKvtAndBack (0 ms) -23: [----------] 5 tests from NNPotOptionsTest (1 ms total) +23: [----------] 5 tests from NNPotOptionsTest (6 ms total) 23: 23: [----------] 5 tests from NNPotTopologyPreprocessorTest 23: [ RUN ] NNPotTopologyPreprocessorTest.CanConstruct @@ -12913,7 +12974,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to -269074577 +23: Setting the LD random seed to -673008657 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12951,7 +13012,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to -570425481 +23: Setting the LD random seed to -33558813 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12989,7 +13050,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to -67422370 +23: Setting the LD random seed to -152043522 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13011,7 +13072,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (7 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -13047,7 +13108,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to -268440613 +23: Setting the LD random seed to -412552 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13071,8 +13132,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (8 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (23 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (7 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (25 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -13080,9 +13141,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (25 ms total) +23: [==========] 12 tests from 4 test suites ran. (33 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.04 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.05 sec test 24 Start 24: AppliedForcesUnitTest @@ -13161,7 +13222,7 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (10 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (15 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -13230,7 +13291,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (16 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (13 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -13269,7 +13330,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (7 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (6 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -13335,7 +13396,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (7 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (5 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -13353,11 +13414,11 @@ 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/2 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (0 ms) -25: [----------] 3 tests from AngleZero/ListedForcesTest (1 ms total) +25: [----------] 3 tests from AngleZero/ListedForcesTest (0 ms total) 25: 25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 -25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) +25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (1 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 @@ -13401,10 +13462,10 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (3 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (2 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (57 ms total) +25: [==========] 132 tests from 9 test suites ran. (55 ms total) 25: [ PASSED ] 132 tests. 25/92 Test #25: ListedForcesTest .......................... Passed 0.07 sec test 26 @@ -13452,7 +13513,7 @@ 26: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 26: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 26: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) -26: [----------] 18 tests from KernelSetupTest (0 ms total) +26: [----------] 18 tests from KernelSetupTest (1 ms total) 26: 26: [----------] 2 tests from SimdEnergyAccumulatorTest 26: [ RUN ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM @@ -13496,7 +13557,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone @@ -13504,17 +13565,17 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom @@ -13688,19 +13749,19 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch @@ -13736,7 +13797,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (8 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -13748,7 +13809,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch @@ -13786,7 +13847,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch @@ -14042,7 +14103,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -14054,85 +14115,85 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -14144,85 +14205,85 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -14587,10 +14648,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (407 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (453 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (412 ms total) +26: [==========] 383 tests from 4 test suites ran. (456 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -14791,7 +14852,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.44 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.48 sec test 27 Start 27: NbnxmGpuTests @@ -14812,16 +14873,16 @@ 28: [----------] Global test environment set-up. 28: [----------] 3 tests from CommandLineHelpModuleTest 28: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms) +28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (12 ms) 28: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) +28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) +28: [----------] 3 tests from CommandLineHelpModuleTest (14 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes -28: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) +28: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (1 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 28: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions @@ -14859,7 +14920,7 @@ 28: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 28: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 28: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument -28: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) +28: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (1 ms) 28: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 28: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesString @@ -14878,7 +14939,7 @@ 28: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 28: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 28: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -28: [----------] 13 tests from CommandLineParserTest (0 ms total) +28: [----------] 13 tests from CommandLineParserTest (3 ms total) 28: 28: [----------] 6 tests from CommandLineProgramContextTest 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -14950,12 +15011,12 @@ 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (1 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (0 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (7 ms total) +28: [==========] 60 tests from 7 test suites ran. (22 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.04 sec test 29 Start 29: DomDecTests @@ -15006,15 +15067,15 @@ 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (59 ms) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -30: [----------] 4 tests from HaloExchangeTest (64 ms total) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (12 ms) +30: [----------] 4 tests from HaloExchangeTest (18 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (64 ms total) +30: [==========] 4 tests from 1 test suite ran. (18 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.09 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.04 sec test 31 Start 31: EwaldUnitTests @@ -15040,7 +15101,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (24 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (37 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -15058,13 +15119,13 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (5 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (7 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread @@ -15088,7 +15149,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15106,43 +15167,43 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (4 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread @@ -15178,7 +15239,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread @@ -15196,7 +15257,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15214,13 +15275,13 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread @@ -15232,30 +15293,30 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (4 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (139 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (169 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15287,7 +15348,7 @@ 31: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15514,7 +15575,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (15 ms total) +31: [----------] 64 tests from Pme_SolveTest (22 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15776,7 +15837,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16035,7 +16096,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (11 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (14 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -16101,7 +16162,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (3 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom @@ -16182,7 +16243,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (16 ms total) +31: [----------] 72 tests from Pme_GatherTest (36 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -16192,10 +16253,10 @@ 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (0 ms) +31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) +31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 @@ -16203,53 +16264,53 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (7 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (7 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (7 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (23 ms total) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (56 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (220 ms total) +31: [==========] 407 tests from 9 test suites ran. (316 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16348,7 +16409,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.26 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.35 sec test 32 Start 32: FFTUnitTests @@ -16359,10 +16420,10 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (9 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (5 ms) -32: [----------] 2 tests from ManyFFTTest (10 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (4 ms) +32: [----------] 2 tests from ManyFFTTest (14 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test @@ -16390,17 +16451,17 @@ 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (2 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (3 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (12 ms total) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (11 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) -32: [----------] 2 tests from Works/ParameterizedFFTTest3D (3 ms total) +32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (28 ms total) +32: [==========] 15 tests from 4 test suites ran. (31 ms total) 32: [ PASSED ] 15 tests. 32/92 Test #32: FFTUnitTests .............................. Passed 0.05 sec test 33 @@ -16612,7 +16673,7 @@ 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 67 tests from 22 test suites ran. (9 ms total) +33: [==========] 67 tests from 22 test suites ran. (0 ms total) 33: [ PASSED ] 67 tests. 33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.03 sec test 34 @@ -16630,14 +16691,14 @@ 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (12 ms) +34: [ OK ] HardwareTopologyTest.Execute (6 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute 34: [ OK ] HardwareTopologyTest.HwlocExecute (6 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (6 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (6 ms) -34: [----------] 4 tests from HardwareTopologyTest (34 ms total) +34: [----------] 4 tests from HardwareTopologyTest (26 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -16652,7 +16713,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (8 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -16661,50 +16722,50 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (7 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (12 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (3 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (6 ms total) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (1 ms) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (8 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) -34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (2 ms) +34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (4 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (3 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (3 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (10 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (10 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (5 ms) -34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (6 ms total) +34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (9 ms) +34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (10 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (14 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (15 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (20 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (21 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (74 ms total) +34: [==========] 22 tests from 10 test suites ran. (95 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.09 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.11 sec test 35 Start 35: MathUnitTests @@ -16822,18 +16883,18 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (15 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (19 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (15 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (5 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (37 ms total) +35: [----------] 14 tests from DensitySimilarityTest (42 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -16912,7 +16973,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (3 ms total) +35: [----------] 21 tests from FunctionTest (4 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -17116,7 +17177,7 @@ 35: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 35: [ RUN ] MultiDimArrayTest.constViewConstEnd 35: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) -35: [----------] 25 tests from MultiDimArrayTest (2 ms total) +35: [----------] 25 tests from MultiDimArrayTest (0 ms total) 35: 35: [----------] 4 tests from MultiDimArrayToMdSpanTest 35: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan @@ -17152,10 +17213,10 @@ 35: 35: [----------] 2 tests from NelderMead 35: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly -35: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (10 ms) +35: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (11 ms) 35: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 35: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) -35: [----------] 2 tests from NelderMead (15 ms total) +35: [----------] 2 tests from NelderMead (11 ms total) 35: 35: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 35: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks @@ -17493,9 +17554,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (69 ms total) +35: [==========] 328 tests from 41 test suites ran. (65 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.09 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.08 sec test 36 Start 36: MdrunUtilityUnitTests @@ -17552,10 +17613,10 @@ 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (2 ms total) +36: [----------] 17 tests from ThreadAffinityTest (3 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (2 ms total) +36: [==========] 21 tests from 2 test suites ran. (3 ms total) 36: [ PASSED ] 21 tests. 36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 37 @@ -17568,40 +17629,40 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (8 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (61 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (83 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (59 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (61 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (10 ms) +37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (22 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (39 ms) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (36 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (145 ms total) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (75 ms) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (317 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (46 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (67 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (19 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (63 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (4 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (99 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (107 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (99 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (28 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (19 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (3 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (35 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (211 ms total) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (51 ms) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (440 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (357 ms total) +37: [==========] 13 tests from 2 test suites ran. (757 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.37 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.77 sec test 38 Start 38: MDSpanTests @@ -17696,7 +17757,7 @@ 38: [----------] 6 tests from MdSpanTest/1 (0 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 32 tests from 7 test suites ran. (1 ms total) +38: [==========] 32 tests from 7 test suites ran. (0 ms total) 38: [ PASSED ] 32 tests. 38/92 Test #38: MDSpanTests ............................... Passed 0.02 sec test 39 @@ -17734,7 +17795,7 @@ 39: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest 39: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -39: [----------] 2 tests from CheckpointDataTest (3 ms total) +39: [----------] 2 tests from CheckpointDataTest (7 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -17887,7 +17948,7 @@ 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total) 39: 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -17923,7 +17984,7 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (6 ms total) +39: [==========] 97 tests from 7 test suites ran. (12 ms total) 39: [ PASSED ] 97 tests. 39/92 Test #39: MdtypesUnitTest ........................... Passed 0.03 sec test 40 @@ -17938,7 +17999,7 @@ 40: [ RUN ] TextTableFormatterTest.HandlesBasicCase 40: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles -40: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) +40: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (3 ms) 40: [ RUN ] TextTableFormatterTest.HandlesIndentation 40: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines @@ -17947,7 +18008,7 @@ 40: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -40: [----------] 6 tests from TextTableFormatterTest (3 ms total) +40: [----------] 6 tests from TextTableFormatterTest (6 ms total) 40: 40: [----------] 3 tests from HelpManagerTest 40: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -17963,7 +18024,7 @@ 40: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 40: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 40: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) -40: [----------] 2 tests from HelpTopicFormattingTest (1 ms total) +40: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 40: 40: [----------] 11 tests from HelpWriterContextTest 40: [ RUN ] HelpWriterContextTest.FormatsParagraphs @@ -17988,10 +18049,10 @@ 40: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsTitles 40: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -40: [----------] 11 tests from HelpWriterContextTest (2 ms total) +40: [----------] 11 tests from HelpWriterContextTest (3 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (8 ms total) +40: [==========] 22 tests from 4 test suites ran. (11 ms total) 40: [ PASSED ] 22 tests. 40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec test 41 @@ -18071,7 +18132,7 @@ 41: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsCompressedInputFile 41: [ OK ] FileNameOptionManagerTest.AcceptsCompressedInputFile (0 ms) -41: [----------] 16 tests from FileNameOptionManagerTest (0 ms total) +41: [----------] 16 tests from FileNameOptionManagerTest (2 ms total) 41: 41: [----------] 1 test from OptionsTest 41: [ RUN ] OptionsTest.FailsOnNonsafeStorage @@ -18281,7 +18342,7 @@ 41: [----------] 7 tests from TreeValueSupportTest (2 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (6 ms total) +41: [==========] 112 tests from 18 test suites ran. (10 ms total) 41: [ PASSED ] 112 tests. 41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 @@ -18379,10 +18440,10 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (10 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (11 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (12 ms total) +42: [==========] 37 tests from 5 test suites ran. (13 ms total) 42: [ PASSED ] 37 tests. 42/92 Test #42: PbcutilUnitTest ........................... Passed 0.03 sec test 43 @@ -18512,7 +18573,7 @@ 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (1 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 44 tests from 10 test suites ran. (6 ms total) +43: [==========] 44 tests from 10 test suites ran. (4 ms total) 43: [ PASSED ] 44 tests. 43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec test 44 @@ -18531,7 +18592,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. -44/92 Test #44: RestraintTests ............................ Passed 0.01 sec +44/92 Test #44: RestraintTests ............................ Passed 0.02 sec test 45 Start 45: TableUnitTests @@ -18542,11 +18603,11 @@ 45: [----------] Global test environment set-up. 45: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 45: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +45: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (5 ms) +45: [ OK ] SplineTableTest/0.LJ12 (9 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -18554,14 +18615,14 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (13 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (9 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions 45: [ OK ] SplineTableTest/0.ThreeFunctions (10 ms) 45: [ RUN ] SplineTableTest/0.Simd 45: [ OK ] SplineTableTest/0.Simd (2 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (8 ms) -45: [----------] 10 tests from SplineTableTest/0 (41 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (12 ms) +45: [----------] 10 tests from SplineTableTest/0 (47 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -18584,12 +18645,12 @@ 45: [ OK ] SplineTableTest/1.Simd (0 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions 45: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -45: [----------] 10 tests from SplineTableTest/1 (6 ms total) +45: [----------] 10 tests from SplineTableTest/1 (7 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (49 ms total) +45: [==========] 20 tests from 2 test suites ran. (54 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.06 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.07 sec test 46 Start 46: TaskAssignmentUnitTests @@ -18613,7 +18674,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. -46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.01 sec +46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.02 sec test 47 Start 47: GmxTimingTests @@ -18640,7 +18701,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.02 sec test 48 Start 48: TopologyTest @@ -18694,7 +18755,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (4 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (5 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18706,7 +18767,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (1 ms) +48: [ OK ] IndexTest.WriteIndexWorks (2 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18719,7 +18780,7 @@ 48: using another file format for your input. 48: 48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -48: [----------] 3 tests from IndexTest (11 ms total) +48: [----------] 3 tests from IndexTest (12 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -18781,7 +18842,7 @@ 48: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) 48: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable 48: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) -48: [----------] 6 tests from LegacySymtabTest (1 ms total) +48: [----------] 6 tests from LegacySymtabTest (0 ms total) 48: 48: [----------] 5 tests from TopSortTest 48: [ RUN ] TopSortTest.WorksOnEmptyIdef @@ -19013,15 +19074,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (35 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (49 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (53 ms total) +48: [==========] 153 tests from 10 test suites ran. (66 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.07 sec +48/92 Test #48: TopologyTest .............................. Passed 0.09 sec test 49 Start 49: PullTest @@ -19042,7 +19103,7 @@ 49: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 49: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 49: [ RUN ] PullTest.TransformationCoordSimple -49: [ OK ] PullTest.TransformationCoordSimple (6 ms) +49: [ OK ] PullTest.TransformationCoordSimple (5 ms) 49: [ RUN ] PullTest.TransformationCoordAdvanced 49: [ OK ] PullTest.TransformationCoordAdvanced (0 ms) 49: [ RUN ] PullTest.TransformationCoordTime @@ -19051,12 +19112,12 @@ 49: [ OK ] PullTest.TransformationCoordTimeNotAllowed (1 ms) 49: [ RUN ] PullTest.TransformationCoordDummyExpression 49: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -49: [----------] 10 tests from PullTest (8 ms total) +49: [----------] 10 tests from PullTest (9 ms total) 49: 49: [----------] Global test environment tear-down 49: [==========] 10 tests from 1 test suite ran. (9 ms total) 49: [ PASSED ] 10 tests. -49/92 Test #49: PullTest .................................. Passed 0.02 sec +49/92 Test #49: PullTest .................................. Passed 0.03 sec test 50 Start 50: SimdUnitTests @@ -19445,7 +19506,7 @@ 50: 50: [----------] 56 tests from SimdMathTest 50: [ RUN ] SimdMathTest.generateTestPointsFloat -50: [ OK ] SimdMathTest.generateTestPointsFloat (3 ms) +50: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) 50: [ RUN ] SimdMathTest.copysign 50: [ OK ] SimdMathTest.copysign (0 ms) 50: [ RUN ] SimdMathTest.invsqrt @@ -19471,11 +19532,11 @@ 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 -50: [ OK ] SimdMathTest.exp2 (0 ms) +50: [ OK ] SimdMathTest.exp2 (3 ms) 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp -50: [ OK ] SimdMathTest.exp (0 ms) +50: [ OK ] SimdMathTest.exp (3 ms) 50: [ RUN ] SimdMathTest.expUnsafe 50: [ OK ] SimdMathTest.expUnsafe (0 ms) 50: [ RUN ] SimdMathTest.pow @@ -19503,9 +19564,9 @@ 50: [ RUN ] SimdMathTest.pmeForceCorrection 50: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrection -50: [ OK ] SimdMathTest.pmePotentialCorrection (4 ms) +50: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 50: [ RUN ] SimdMathTest.invsqrtSingleAccuracy -50: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.invsqrtSingleAccuracy (3 ms) 50: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 50: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.sqrtSingleAccuracy @@ -19556,7 +19617,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (22 ms total) +50: [----------] 56 tests from SimdMathTest (27 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -19708,9 +19769,9 @@ 50: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 288 tests from 22 test suites ran. (24 ms total) +50: [==========] 288 tests from 22 test suites ran. (28 ms total) 50: [ PASSED ] 288 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.04 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.06 sec test 51 Start 51: CompatibilityHelpersTests @@ -19758,7 +19819,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 9 tests from 6 test suites ran. (0 ms total) 51: [ PASSED ] 9 tests. -51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.01 sec +51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.02 sec test 52 Start 52: GmxAnaTest @@ -19769,7 +19830,7 @@ 52: [----------] Global test environment set-up. 52: [----------] 7 tests from Entropy 52: [ RUN ] Entropy.Schlitter_300_NoLinear -52: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) +52: [ OK ] Entropy.Schlitter_300_NoLinear (6 ms) 52: [ RUN ] Entropy.Schlitter_300_Linear 52: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear @@ -19782,7 +19843,7 @@ 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -52: [----------] 7 tests from Entropy (2 ms total) +52: [----------] 7 tests from Entropy (8 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -19799,7 +19860,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (593 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (751 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -19814,8 +19875,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (251 ms) -52: [----------] 2 tests from GmxChiTest (916 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (321 ms) +52: [----------] 2 tests from GmxChiTest (1142 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -19829,7 +19890,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (13 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19841,7 +19902,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) +52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19865,7 +19926,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19878,7 +19939,7 @@ 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.ngWorks (1 ms) +52: [ OK ] MindistTest.ngWorks (0 ms) 52: [ RUN ] MindistTest.groupWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19926,7 +19987,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (0 ms) +52: [ OK ] MindistTest.resPerTimeWorks (1 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19938,8 +19999,8 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 -52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (14 ms total) +52: [ OK ] MindistTest.matrixWorks (1 ms) +52: [----------] 10 tests from MindistTest (19 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -19949,7 +20010,7 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (4 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19964,7 +20025,7 @@ 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19986,7 +20047,7 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (7 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20009,7 +20070,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20103,7 +20164,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20127,12 +20188,12 @@ 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (15 ms total) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (27 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (948 ms total) +52: [==========] 31 tests from 4 test suites ran. (1198 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 0.97 sec +52/92 Test #52: GmxAnaTest ................................ Passed 1.22 sec test 53 Start 53: GmxPreprocessTests @@ -20148,7 +20209,7 @@ 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works -53: [ OK ] GenconfTest.nbox_Works (1 ms) +53: [ OK ] GenconfTest.nbox_Works (2 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works 53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works @@ -20167,7 +20228,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (1 ms) -53: [----------] 4 tests from GenconfTest (4 ms total) +53: [----------] 4 tests from GenconfTest (5 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -20217,7 +20278,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -597696517 +53: Setting the LD random seed to 2012741563 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20237,7 +20298,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (221 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (224 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -20269,7 +20330,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -587809953 +53: Setting the LD random seed to -172195865 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20286,8 +20347,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (205 ms) -53: [----------] 2 tests from GenionTest (426 ms total) +53: [ OK ] GenionTest.NoIonPlacement (220 ms) +53: [----------] 2 tests from GenionTest (445 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -20305,8 +20366,8 @@ 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' -53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -53: [----------] 1 test from GenRestrTest (1 ms total) +53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) +53: [----------] 1 test from GenRestrTest (2 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -20375,7 +20436,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -53: Setting the LD random seed to -950012001 +53: Setting the LD random seed to -1747468946 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20383,7 +20444,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -117473610 +53: Setting gen_seed to -135364789 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20399,7 +20460,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (4 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -20429,7 +20490,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to 2101723125 +53: Setting the LD random seed to -71450713 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20437,7 +20498,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -136577541 +53: Setting gen_seed to -1610613313 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20453,9 +20514,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (3 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -372279483 +53: Setting the LD random seed to -1084253186 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20463,7 +20524,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -70278659 +53: Setting gen_seed to -1614824579 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20479,7 +20540,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (9 ms) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (7 ms) 53: [----------] 3 tests from GromppDirectiveTest (15 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest @@ -20514,7 +20575,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (16 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: @@ -20549,7 +20610,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (3 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: @@ -20584,7 +20645,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (2 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -20617,7 +20678,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 53: 53: Output configuration contains 10 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (2 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -20653,7 +20714,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (4 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (18 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -20689,8 +20750,8 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 53: 53: Output configuration contains 6 atoms in 3 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (14 ms total) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (9 ms) +53: [----------] 6 tests from InsertMoleculesTest (52 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -20712,7 +20773,7 @@ 53: 53: The smallest mass in the system is 2, setting the minimum mass to 6 53: [ OK ] MassRepartitioning.LightPartnerGivesError (0 ms) -53: [----------] 3 tests from MassRepartitioning (0 ms total) +53: [----------] 3 tests from MassRepartitioning (1 ms total) 53: 53: [----------] 35 tests from GetIrTest 53: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines @@ -20732,11 +20793,11 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (6 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (8 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (9 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: @@ -20750,7 +20811,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) +53: [ OK ] GetIrTest.AcceptsEmptyLines (4 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -20776,7 +20837,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) +53: [ OK ] GetIrTest.MtsCheckNstenergy (2 ms) 53: [ RUN ] GetIrTest.MtsCheckNstpcouple 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -20827,7 +20888,7 @@ 53: Lambda state must be set, either with init-lambda-state or with 53: init-lambda 53: -53: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) +53: [ OK ] GetIrTest.MtsCheckNstdhdl (5 ms) 53: [ RUN ] GetIrTest.MtsCheckSDNotSupported 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -20845,7 +20906,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (2 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (4 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: @@ -20859,7 +20920,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (3 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -20877,7 +20938,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (2 ms) +53: [ OK ] GetIrTest.AcceptsMimic (3 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -20891,7 +20952,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsTransformationCoord (5 ms) +53: [ OK ] GetIrTest.AcceptsTransformationCoord (4 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -20938,7 +20999,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +53: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta @@ -20965,7 +21026,7 @@ 53: after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (7 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -20997,7 +21058,7 @@ 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (80 ms total) +53: [----------] 35 tests from GetIrTest (117 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -21040,7 +21101,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (5 ms) +53: [ OK ] SolvateTest.cs_box_Works (7 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21083,7 +21144,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (11 ms) +53: [ OK ] SolvateTest.cs_cp_Works (16 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21128,7 +21189,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (16 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (20 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21172,7 +21233,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (7 ms) +53: [ OK ] SolvateTest.shell_Works (11 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21219,7 +21280,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (48 ms) +53: [ OK ] SolvateTest.update_Topology_Works (58 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -21260,8 +21321,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -53: [----------] 6 tests from SolvateTest (95 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (15 ms) +53: [----------] 6 tests from SolvateTest (130 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -21539,7 +21600,7 @@ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (0 ms total) +53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) 53: 53: [----------] 45 tests from SinglePeptideFragments/EditconfTest 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -21547,7 +21608,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (6 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21559,13 +21620,13 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21577,13 +21638,13 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21595,7 +21656,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 53: 53: Select a group for output: @@ -21605,7 +21666,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 53: 53: Select a group for output: @@ -21625,7 +21686,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 53: 53: Select a group for output: @@ -21655,7 +21716,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 53: 53: Select a group for output: @@ -21724,7 +21785,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21763,7 +21824,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21802,7 +21863,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21822,7 +21883,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21862,7 +21923,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (5 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21882,7 +21943,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21942,7 +22003,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21982,7 +22043,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22001,7 +22062,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (7 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22039,7 +22100,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22096,7 +22157,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22153,24 +22214,24 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (92 ms total) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (2 ms) +53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (117 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (2 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 @@ -22182,26 +22243,26 @@ 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (20 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (31 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -810035210 +53: Setting the LD random seed to 2104228863 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -33611937 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (5 ms) +53: Setting the LD random seed to 520609786 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22223,7 +22284,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1082836493 +53: Setting the LD random seed to -1120001 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22231,7 +22292,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 870247919 +53: Setting gen_seed to 1836318719 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22247,7 +22308,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22269,7 +22330,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -608698692 +53: Setting the LD random seed to -747146052 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22277,7 +22338,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -537927761 +53: Setting gen_seed to -763365201 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22315,7 +22376,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1191708250 +53: Setting the LD random seed to 660043743 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22323,7 +22384,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -272637953 +53: Setting gen_seed to -82838540 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22361,7 +22422,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -941955330 +53: Setting the LD random seed to -4246018 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22369,7 +22430,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1076367873 +53: Setting gen_seed to -117507993 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22387,10 +22448,10 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to -8913569 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (5 ms) +53: Setting the LD random seed to 1903023319 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -19468883 +53: Setting the LD random seed to -5784018 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22398,15 +22459,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -142623765 +53: Setting gen_seed to -42741845 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -3164625 +53: Setting the LD random seed to -570474563 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -554699287 +53: Setting the LD random seed to -69915652 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22414,12 +22475,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 533690303 +53: Setting gen_seed to 2141058046 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to 2109693437 +53: Setting the LD random seed to -1640208899 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22427,12 +22488,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1346371715 +53: Setting gen_seed to 733868031 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -244580359 +53: Setting the LD random seed to 2011167422 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22440,12 +22501,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -425990489 +53: Setting gen_seed to -102154283 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -38162631 +53: Setting the LD random seed to -34078905 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22453,12 +22514,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1413515201 +53: Setting gen_seed to -103325965 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -604096567 +53: Setting the LD random seed to -35982597 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22466,12 +22527,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2147441151 +53: Setting gen_seed to -71914507 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (8 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -209954825 +53: Setting the LD random seed to 976745398 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22479,12 +22540,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -142629166 +53: Setting gen_seed to -623395137 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -985429 +53: Setting the LD random seed to 2113141755 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22492,10 +22553,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1083198485 +53: Setting gen_seed to -1112868353 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22517,7 +22578,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -576885829 +53: Setting the LD random seed to -1175471137 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22525,7 +22586,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2055036925 +53: Setting gen_seed to -277373699 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22541,7 +22602,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22563,7 +22624,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 2145771509 +53: Setting the LD random seed to -1107855907 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22571,7 +22632,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -309498897 +53: Setting gen_seed to -303180849 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22587,16 +22648,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (8 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -907026545 +53: Setting the LD random seed to -32777 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (17 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -738218248 +53: Setting the LD random seed to -809640275 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22604,7 +22665,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -269106069 +53: Setting gen_seed to 1023393791 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22622,12 +22683,12 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to 2129984510 +53: Setting the LD random seed to -1612720781 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22649,7 +22710,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -25692179 +53: Setting the LD random seed to -189054983 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22657,7 +22718,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2045503991 +53: Setting gen_seed to 2144728503 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22673,18 +22734,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -1680605185 +53: Setting the LD random seed to 1021312916 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (5 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (121 ms total) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (174 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 260 tests from 16 test suites ran. (876 ms total) +53: [==========] 260 tests from 16 test suites ran. (1099 ms total) 53: [ PASSED ] 220 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -22727,7 +22788,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 0.89 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 1.13 sec test 54 Start 54: Pdb2gmx1Test @@ -22816,7 +22877,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22899,7 +22960,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22978,7 +23039,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23059,7 +23120,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23142,7 +23203,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (72 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23225,7 +23286,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23311,7 +23372,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23393,7 +23454,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23477,7 +23538,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23563,7 +23624,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23643,7 +23704,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23726,7 +23787,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23805,7 +23866,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23886,7 +23947,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23969,7 +24030,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24138,7 +24199,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24220,7 +24281,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24304,7 +24365,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24390,7 +24451,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (66 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24470,7 +24531,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24553,7 +24614,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24632,7 +24693,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24713,7 +24774,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24796,7 +24857,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24879,7 +24940,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24965,7 +25026,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25047,7 +25108,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25131,7 +25192,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25217,13 +25278,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (782 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (979 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (782 ms total) +54: [==========] 30 tests from 1 test suite ran. (979 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.79 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 1.00 sec test 55 Start 55: Pdb2gmx2Test @@ -25448,7 +25509,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25667,7 +25728,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25882,7 +25943,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26099,7 +26160,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26318,7 +26379,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26537,7 +26598,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26759,7 +26820,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26977,7 +27038,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27197,7 +27258,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27419,7 +27480,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27854,7 +27915,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28286,7 +28347,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28505,7 +28566,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28724,7 +28785,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28946,7 +29007,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29164,7 +29225,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29384,7 +29445,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29606,8 +29667,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (548 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (671 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -29835,7 +29896,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30064,7 +30125,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30289,7 +30350,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30516,7 +30577,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30745,7 +30806,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30974,7 +31035,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31206,7 +31267,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31434,7 +31495,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31664,7 +31725,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31896,7 +31957,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32122,7 +32183,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32351,7 +32412,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32803,7 +32864,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33032,7 +33093,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33261,7 +33322,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33493,7 +33554,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33721,7 +33782,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33951,7 +34012,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -34183,13 +34244,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (597 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (681 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (1147 ms total) +55: [==========] 40 tests from 2 test suites ran. (1353 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.16 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.37 sec test 56 Start 56: Pdb2gmx3Test @@ -34289,7 +34350,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34383,7 +34444,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34473,7 +34534,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34565,7 +34626,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34659,7 +34720,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34753,7 +34814,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (35 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34850,7 +34911,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -34943,7 +35004,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -35038,7 +35099,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -35135,8 +35196,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (399 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (419 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -35215,7 +35276,7 @@ 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (12 ms total) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -35315,7 +35376,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35416,7 +35477,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (52 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35513,7 +35574,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35612,7 +35673,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35713,7 +35774,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (66 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -35901,7 +35962,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36005,7 +36066,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36105,7 +36166,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36311,7 +36372,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (75 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36401,8 +36462,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (365 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (18 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (459 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -36516,7 +36577,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (27 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (29 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36710,7 +36771,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (19 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (26 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -36822,7 +36883,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (31 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37016,7 +37077,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37372,7 +37433,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37478,7 +37539,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (27 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (31 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37629,8 +37690,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (185 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (214 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -37774,7 +37835,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (19 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -37916,7 +37977,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (20 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -38058,7 +38119,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (17 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -38200,8 +38261,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (67 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (20 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (74 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -38458,7 +38519,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (193 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (189 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -38545,7 +38606,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (50 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (61 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -38725,7 +38786,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (313 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (308 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -38812,13 +38873,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (55 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (613 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (62 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (622 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1643 ms total) +56: [==========] 39 tests from 6 test suites ran. (1802 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.66 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.82 sec test 57 Start 57: CorrelationsTest @@ -38829,40 +38890,40 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (16 ms) +57: [ OK ] AutocorrTest.EacNormal (12 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize 57: [ OK ] AutocorrTest.EacNoNormalize (8 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (29 ms) +57: [ OK ] AutocorrTest.EacCos (31 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (29 ms) +57: [ OK ] AutocorrTest.EacVector (48 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (34 ms) +57: [ OK ] AutocorrTest.EacP0 (37 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (29 ms) +57: [ OK ] AutocorrTest.EacP1 (31 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (42 ms) +57: [ OK ] AutocorrTest.EacP2 (39 ms) 57: [ RUN ] AutocorrTest.EacP3 57: [ OK ] AutocorrTest.EacP3 (2 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (24 ms) -57: [----------] 10 tests from AutocorrTest (223 ms total) +57: [ OK ] AutocorrTest.EacP4 (16 ms) +57: [----------] 10 tests from AutocorrTest (231 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 -57: [ OK ] ExpfitTest.EffnEXP1 (0 ms) +57: [ OK ] ExpfitTest.EffnEXP1 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP2 57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP 57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (6 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (7 ms) 57: [ RUN ] ExpfitTest.EffnERF 57: [ OK ] ExpfitTest.EffnERF (1 ms) 57: [ RUN ] ExpfitTest.EffnERREST @@ -38870,8 +38931,8 @@ 57: [ RUN ] ExpfitTest.EffnVAC 57: [ OK ] ExpfitTest.EffnVAC (3 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (25 ms) -57: [----------] 10 tests from ExpfitTest (44 ms total) +57: [ OK ] ExpfitTest.EffnPRES (6 ms) +57: [----------] 10 tests from ExpfitTest (30 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -38879,9 +38940,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (272 ms total) +57: [==========] 21 tests from 3 test suites ran. (270 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.30 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.28 sec test 58 Start 58: AnalysisDataUnitTests @@ -38892,18 +38953,18 @@ 58: [----------] Global test environment set-up. 58: [----------] 3 tests from AnalysisDataInitializationTest 58: [ RUN ] AnalysisDataInitializationTest.BasicInitialization -58: [ OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms) +58: [ OK ] AnalysisDataInitializationTest.BasicInitialization (1 ms) 58: [ RUN ] AnalysisDataInitializationTest.ChecksMultiColumnModules 58: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) 58: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 58: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) -58: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) +58: [----------] 3 tests from AnalysisDataInitializationTest (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = gmx::test::(anonymous namespace)::SimpleInputData 58: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly -58: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (1 ms) +58: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly @@ -38916,7 +38977,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (4 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -38962,7 +39023,7 @@ 58: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly -58: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (12 ms) +58: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames @@ -38973,7 +39034,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (13 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -38988,25 +39049,25 @@ 58: 58: [----------] 6 tests from AverageModuleTest 58: [ RUN ] AverageModuleTest.BasicTest -58: [ OK ] AverageModuleTest.BasicTest (5 ms) +58: [ OK ] AverageModuleTest.BasicTest (1 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipointData -58: [ OK ] AverageModuleTest.HandlesMultipointData (1 ms) +58: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipleDataSets -58: [ OK ] AverageModuleTest.HandlesMultipleDataSets (2 ms) +58: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [ RUN ] AverageModuleTest.HandlesDataSetAveraging -58: [ OK ] AverageModuleTest.HandlesDataSetAveraging (2 ms) +58: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeXAxis -58: [ OK ] AverageModuleTest.CanCustomizeXAxis (1 ms) +58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (13 ms total) +58: [----------] 6 tests from AverageModuleTest (4 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest -58: [ OK ] FrameAverageModuleTest.BasicTest (2 ms) +58: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 58: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 2 tests from FrameAverageModuleTest (3 ms total) +58: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 58: 58: [----------] 7 tests from AnalysisHistogramSettingsTest 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -39027,28 +39088,28 @@ 58: 58: [----------] 2 tests from SimpleHistogramModuleTest 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) +58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (4 ms) -58: [----------] 2 tests from SimpleHistogramModuleTest (5 ms total) +58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +58: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (2 ms) +58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (2 ms) +58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from WeightedHistogramModuleTest (5 ms total) +58: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly 58: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll -58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (4 ms) +58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from BinAverageModuleTest (4 ms total) +58: [----------] 3 tests from BinAverageModuleTest (2 ms total) 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -39056,24 +39117,24 @@ 58: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 58: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (4 ms) +58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (5 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest -58: [ OK ] LifetimeModuleTest.BasicTest (0 ms) +58: [ OK ] LifetimeModuleTest.BasicTest (1 ms) 58: [ RUN ] LifetimeModuleTest.CumulativeTest -58: [ OK ] LifetimeModuleTest.CumulativeTest (3 ms) +58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets -58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (1 ms) -58: [----------] 3 tests from LifetimeModuleTest (5 ms total) +58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) +58: [----------] 3 tests from LifetimeModuleTest (2 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (65 ms total) +58: [==========] 69 tests from 14 test suites ran. (30 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.08 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.05 sec test 59 Start 59: CoordinateIOTests @@ -39155,10 +39216,10 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (6 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (4 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (10 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -39207,7 +39268,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.RemovesExistingAtoms (0 ms) +59: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39337,7 +39398,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (0 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (4 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39350,7 +39411,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (5 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (10 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -39364,7 +39425,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39389,7 +39450,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (6 ms total) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -39651,7 +39712,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39664,12 +39725,12 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) -59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) +59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (43 ms total) +59: [==========] 67 tests from 20 test suites ran. (50 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.06 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.07 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -39691,7 +39752,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (3 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (10 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -39704,7 +39765,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesDihedrals (4 ms) +60: [ OK ] AngleModuleTest.ComputesDihedrals (5 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 60: Analyzed topology coordinates 60: @@ -39730,7 +39791,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (5 ms) 60: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 60: Analyzed topology coordinates 60: @@ -39756,7 +39817,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (5 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -39784,7 +39845,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesMultipleAngles (6 ms) 60: [ RUN ] AngleModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -39797,7 +39858,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +60: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: @@ -39810,7 +39871,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (8 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 60: Analyzed topology coordinates 60: @@ -39824,7 +39885,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (22 ms total) +60: [----------] 11 tests from AngleModuleTest (53 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -39835,7 +39896,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (4 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -39853,7 +39914,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (7 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39871,8 +39932,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -60: [----------] 5 tests from ClustsizeTest (9 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (5 ms) +60: [----------] 5 tests from ClustsizeTest (19 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -39891,7 +39952,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (6 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 @@ -39907,7 +39968,7 @@ 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (14 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -39915,13 +39976,13 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (15 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (17 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (7 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (9 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39936,7 +39997,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (26 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (31 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -39955,7 +40016,7 @@ 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm -60: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +60: [ OK ] DistanceModuleTest.ComputesDistances (3 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: @@ -39976,7 +40037,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -40010,7 +40071,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (7 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (10 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -40027,7 +40088,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (6 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (10 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -40044,8 +40105,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (7 ms) -60: [----------] 6 tests from DistanceModuleTest (29 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (6 ms) +60: [----------] 6 tests from DistanceModuleTest (43 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -40053,13 +40114,13 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (10 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (4 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (12 ms total) +60: [----------] 2 tests from ExtractClusterModuleTest (7 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -40128,7 +40189,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (42 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (40 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -40185,8 +40246,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (41 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (83 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (44 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (85 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -40202,7 +40263,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (7 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40284,7 +40345,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -841236545 +60: Setting the LD random seed to -306774529 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40313,7 +40374,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (23 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (27 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -40353,7 +40414,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to 2139078655 +60: Setting the LD random seed to -5249138 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40382,7 +40443,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (18 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (20 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -40418,7 +40479,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -7340042 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1060367771 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40485,7 +40546,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -268763193 +60: Setting the LD random seed to -1342458891 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40514,7 +40575,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (13 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -40550,7 +40611,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -63045657 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1116041399 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40617,7 +40678,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1063120853 +60: Setting the LD random seed to -69058561 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40646,7 +40707,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (13 ms) +60: [ OK ] MsdModuleTest.molTest (17 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -40686,7 +40747,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -428427297 +60: Setting the LD random seed to -673218594 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40715,7 +40776,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (14 ms) +60: [ OK ] MsdModuleTest.beginFit (13 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -40755,7 +40816,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1082296899 +60: Setting the LD random seed to -680022401 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40784,7 +40845,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (14 ms) +60: [ OK ] MsdModuleTest.endFit (15 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -40827,7 +40888,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -2294153 +60: Setting the LD random seed to -56628804 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40856,8 +40917,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms) -60: [----------] 13 tests from MsdModuleTest (147 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (20 ms) +60: [----------] 13 tests from MsdModuleTest (170 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -40872,7 +40933,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -40977,7 +41038,7 @@ 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (15 ms total) +60: [----------] 9 tests from PairDistanceModuleTest (17 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -40992,12 +41053,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (14 ms) +60: [ OK ] RdfModuleTest.BasicTest (17 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (15 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (9 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -41010,7 +41071,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (10 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -41036,8 +41097,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (14 ms) -60: [----------] 5 tests from RdfModuleTest (63 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (16 ms) +60: [----------] 5 tests from RdfModuleTest (61 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -41083,7 +41144,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (9 ms) +60: [ OK ] SasaModuleTest.BasicTest (12 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41171,7 +41232,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (5 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (4 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41215,7 +41276,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (6 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (5 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41259,8 +41320,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (5 ms) -60: [----------] 5 tests from SasaModuleTest (35 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (7 ms) +60: [----------] 5 tests from SasaModuleTest (36 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -41277,7 +41338,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (4 ms) +60: [ OK ] SelectModuleTest.BasicTest (5 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41292,7 +41353,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (4 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41322,7 +41383,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) +60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (6 ms) 60: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41377,7 +41438,7 @@ 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (19 ms total) +60: [----------] 8 tests from SelectModuleTest (27 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -41462,7 +41523,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -60: Setting the LD random seed to -187766788 +60: Setting the LD random seed to -1229591106 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -41476,8 +41537,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (290 ms) -60: [----------] 4 tests from TopologyInformation (292 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (254 ms) +60: [----------] 4 tests from TopologyInformation (256 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -41494,7 +41555,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.BasicTest (4 ms) +60: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41509,7 +41570,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.PlotsXOnly (3 ms) +60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41524,7 +41585,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (3 ms) +60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoForces 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41539,8 +41600,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) -60: [----------] 4 tests from TrajectoryModuleTest (14 ms total) +60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +60: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -41593,7 +41654,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41626,7 +41687,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41659,7 +41720,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41692,7 +41753,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41725,7 +41786,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (31 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41758,7 +41819,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41791,7 +41852,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41824,7 +41885,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41857,7 +41918,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (30 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41890,7 +41951,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41923,7 +41984,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41956,7 +42017,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41989,7 +42050,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42022,7 +42083,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42055,7 +42116,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42088,7 +42149,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42121,7 +42182,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42154,7 +42215,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (31 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42187,7 +42248,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (31 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42220,7 +42281,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42253,7 +42314,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42286,7 +42347,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42319,7 +42380,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42352,7 +42413,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42385,7 +42446,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42418,7 +42479,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42451,7 +42512,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42484,7 +42545,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42517,7 +42578,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42550,7 +42611,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42583,7 +42644,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42616,7 +42677,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42649,7 +42710,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42682,7 +42743,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42715,7 +42776,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42748,7 +42809,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42781,7 +42842,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42814,7 +42875,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42847,7 +42908,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42880,7 +42941,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42913,7 +42974,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42946,7 +43007,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42979,7 +43040,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43012,7 +43073,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43045,7 +43106,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43078,7 +43139,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43111,7 +43172,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43144,7 +43205,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43177,7 +43238,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43210,7 +43271,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43243,7 +43304,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43276,7 +43337,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43309,7 +43370,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43342,7 +43403,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43408,7 +43469,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43441,7 +43502,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43474,7 +43535,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43507,7 +43568,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43540,7 +43601,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43573,7 +43634,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43606,7 +43667,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43639,7 +43700,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43672,7 +43733,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43705,7 +43766,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43738,7 +43799,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43771,7 +43832,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43804,7 +43865,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43837,7 +43898,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43870,7 +43931,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43903,7 +43964,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43936,7 +43997,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43969,7 +44030,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44002,7 +44063,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44035,7 +44096,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44068,7 +44129,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44101,7 +44162,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44134,7 +44195,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44167,7 +44228,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44200,7 +44261,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44233,7 +44294,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44266,7 +44327,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44299,7 +44360,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44332,7 +44393,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44365,7 +44426,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44398,7 +44459,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44431,7 +44492,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44530,7 +44591,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44563,7 +44624,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44596,7 +44657,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44629,7 +44690,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44695,7 +44756,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44728,7 +44789,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44761,7 +44822,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44794,7 +44855,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44827,7 +44888,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44860,7 +44921,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44893,7 +44954,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44926,7 +44987,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44959,7 +45020,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44992,7 +45053,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45025,7 +45086,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45058,7 +45119,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45124,7 +45185,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45157,7 +45218,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45190,7 +45251,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45223,7 +45284,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45256,7 +45317,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45289,7 +45350,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45322,7 +45383,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45355,7 +45416,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45388,7 +45449,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45421,7 +45482,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45454,7 +45515,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45487,7 +45548,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45520,7 +45581,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45553,7 +45614,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45586,7 +45647,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45619,7 +45680,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45652,7 +45713,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45685,7 +45746,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45751,7 +45812,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45784,7 +45845,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45817,7 +45878,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45850,7 +45911,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45883,7 +45944,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45916,7 +45977,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45949,7 +46010,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45982,7 +46043,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46015,7 +46076,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46081,7 +46142,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46114,7 +46175,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46147,7 +46208,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46180,7 +46241,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46246,7 +46307,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46279,7 +46340,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46312,7 +46373,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46345,7 +46406,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46378,7 +46439,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46411,7 +46472,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46444,7 +46505,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46510,7 +46571,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46609,7 +46670,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46675,7 +46736,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46708,7 +46769,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46741,7 +46802,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46774,7 +46835,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46807,7 +46868,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46840,7 +46901,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46906,7 +46967,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46972,7 +47033,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47005,7 +47066,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47038,7 +47099,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47071,7 +47132,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47104,7 +47165,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47137,7 +47198,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47170,7 +47231,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47203,7 +47264,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47236,7 +47297,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47269,7 +47330,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47335,7 +47396,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47368,7 +47429,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47401,7 +47462,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47434,7 +47495,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47467,7 +47528,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47500,7 +47561,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47533,7 +47594,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (32 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47566,7 +47627,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (29 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47599,7 +47660,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47632,7 +47693,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47665,7 +47726,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47698,7 +47759,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47731,7 +47792,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47764,7 +47825,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47797,7 +47858,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47830,7 +47891,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47863,7 +47924,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47896,8 +47957,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2519 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (10 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2758 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47905,20 +47966,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (14 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (17 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (5 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (7 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (26 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (5 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (27 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47938,7 +47999,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47956,7 +48017,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47974,7 +48035,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (18 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47992,7 +48053,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48010,7 +48071,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (16 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48028,7 +48089,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48046,7 +48107,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48064,7 +48125,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48082,7 +48143,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (16 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48100,7 +48161,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48118,7 +48179,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48136,7 +48197,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (13 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48154,7 +48215,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48172,7 +48233,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (19 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48190,7 +48251,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48208,7 +48269,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (14 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48244,7 +48305,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (17 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48262,7 +48323,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48280,7 +48341,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48316,7 +48377,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (17 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48352,7 +48413,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (10 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48370,7 +48431,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48442,7 +48503,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48460,7 +48521,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48478,7 +48539,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48496,7 +48557,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (9 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48515,7 +48576,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (107 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48534,7 +48595,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (110 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (85 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48553,7 +48614,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (101 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (77 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48572,7 +48633,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (89 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (62 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48591,7 +48652,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (102 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (90 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48610,7 +48671,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (95 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (93 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48629,7 +48690,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (87 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48648,7 +48709,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (91 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (62 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48667,7 +48728,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (90 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (93 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48686,7 +48747,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (93 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (58 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48705,7 +48766,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (102 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (90 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48724,7 +48785,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (106 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48743,7 +48804,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (96 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (91 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48762,7 +48823,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (96 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (91 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48781,7 +48842,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (97 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (88 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48800,7 +48861,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (95 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (87 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48820,7 +48881,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (102 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (95 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48840,7 +48901,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (90 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (57 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48860,7 +48921,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (100 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (86 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48880,7 +48941,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (97 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (83 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48900,7 +48961,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (99 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (85 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48920,7 +48981,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (103 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (77 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48940,7 +49001,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (94 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (76 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48960,7 +49021,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (104 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (80 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48980,7 +49041,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (99 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (87 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49000,7 +49061,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (99 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (73 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49020,7 +49081,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (97 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (89 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49040,7 +49101,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (93 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (87 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49060,7 +49121,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (103 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (77 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49080,7 +49141,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (93 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (97 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49100,7 +49161,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (96 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49120,7 +49181,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (94 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49138,7 +49199,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (89 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (78 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49156,7 +49217,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (85 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49174,7 +49235,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (80 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (57 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49192,7 +49253,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (83 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (72 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49210,7 +49271,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (83 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (74 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49228,7 +49289,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (92 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (69 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49246,7 +49307,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (79 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (78 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49264,7 +49325,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (89 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (72 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49282,7 +49343,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (100 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (81 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49300,7 +49361,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (90 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (83 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49318,7 +49379,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (82 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (83 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49336,7 +49397,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (91 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (82 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49354,7 +49415,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (92 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (66 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49372,7 +49433,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (90 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (80 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49390,7 +49451,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (102 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (76 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49408,7 +49469,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (100 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (87 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49426,7 +49487,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (80 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (81 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49444,7 +49505,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (77 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (56 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49462,7 +49523,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (82 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (81 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49480,7 +49541,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (81 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (84 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49498,7 +49559,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (85 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (82 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49516,7 +49577,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (64 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (81 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49534,7 +49595,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (89 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (74 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49552,7 +49613,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (79 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (77 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49570,7 +49631,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (83 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (59 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49588,7 +49649,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (89 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (92 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49606,7 +49667,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (93 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (83 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49624,7 +49685,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (101 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (75 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49642,7 +49703,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (97 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (93 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49678,7 +49739,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (99 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (87 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49696,8 +49757,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (94 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (6762 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (86 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (5931 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -49723,7 +49784,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (9 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (10 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49755,7 +49816,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (172 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (166 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49779,7 +49840,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (10 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (11 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49811,13 +49872,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (46 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (242 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (39 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (230 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (10339 ms total) +60: [==========] 393 tests from 21 test suites ran. (9790 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 10.36 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 9.81 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -49828,10 +49889,10 @@ 61: [----------] Global test environment set-up. 61: [----------] 2 tests from EnergyTermTest 61: [ RUN ] EnergyTermTest.ConstructWorks -61: [ OK ] EnergyTermTest.ConstructWorks (0 ms) +61: [ OK ] EnergyTermTest.ConstructWorks (6 ms) 61: [ RUN ] EnergyTermTest.AddFrameWorks 61: [ OK ] EnergyTermTest.AddFrameWorks (0 ms) -61: [----------] 2 tests from EnergyTermTest (0 ms total) +61: [----------] 2 tests from EnergyTermTest (6 ms total) 61: 61: [----------] 1 test from DhdlTest 61: [ RUN ] DhdlTest.ExtractDhdl @@ -49842,8 +49903,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (10 ms) -61: [----------] 1 test from DhdlTest (11 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (16 ms) +61: [----------] 1 test from DhdlTest (17 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -49854,8 +49915,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (11 ms) -61: [----------] 1 test from OriresTest (11 ms total) +61: [ OK ] OriresTest.ExtractOrires (18 ms) +61: [----------] 1 test from OriresTest (18 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -49886,7 +49947,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (1 ms) +61: [ OK ] EnergyTest.ExtractEnergy (4 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49915,7 +49976,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49945,7 +50006,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (4 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -49972,7 +50033,7 @@ 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -50000,8 +50061,8 @@ 61: ------------------------------------------------------------------------------- 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (5 ms total) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms) +61: [----------] 5 tests from EnergyTest (14 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -50027,7 +50088,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (30 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (34 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50051,7 +50112,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (15 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (32 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50075,13 +50136,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (11 ms) -61: [----------] 3 tests from ViscosityTest (57 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (25 ms) +61: [----------] 3 tests from ViscosityTest (92 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (86 ms total) +61: [==========] 12 tests from 5 test suites ran. (149 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.10 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.16 sec test 62 Start 62: ToolUnitTests @@ -50121,7 +50182,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -538043586 +62: Setting the LD random seed to 1874654687 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -50151,7 +50212,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -538043586 +62: ld-seed = 1874654687 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -53056,21 +53117,21 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (9 ms) +62: [ OK ] DumpTest.WorksWithTpr (11 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (11 ms total) +62: [----------] 2 tests from DumpTest (12 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (2 ms) +62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (1 ms) 62: [ RUN ] HelpwritingTest.DumpWritesHelp 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp -62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (7 ms) -62: [----------] 3 tests from HelpwritingTest (10 ms total) +62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) +62: [----------] 3 tests from HelpwritingTest (3 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -53100,7 +53161,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -53225,7 +53286,7 @@ 62: Splitting group 1 'Water' into residues 62: 62: > -62: [ OK ] GmxMakeNdx.Splitres (1 ms) +62: [ OK ] GmxMakeNdx.Splitres (0 ms) 62: [ RUN ] GmxMakeNdx.Splitat 62: 62: Reading structure file @@ -53248,8 +53309,8 @@ 62: Splitting group 1 'Water' into atoms 62: 62: > -62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (8 ms total) +62: [ OK ] GmxMakeNdx.Splitat (1 ms) +62: [----------] 7 tests from GmxMakeNdx (11 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -53282,7 +53343,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -136855619 +62: Setting the LD random seed to -6594765 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53315,8 +53376,8 @@ 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. -62: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -62: [----------] 4 tests from ReportMethodsTest (1 ms total) +62: [ OK ] ReportMethodsTest.ToolEndToEndTest (3 ms) +62: [----------] 4 tests from ReportMethodsTest (4 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -53355,7 +53416,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to -344179852 +62: Setting the LD random seed to -1157931529 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53405,7 +53466,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (249 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (221 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -53440,7 +53501,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to 1610217470 +62: Setting the LD random seed to -343932954 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53472,7 +53533,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (253 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (214 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -53508,7 +53569,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to -1590544897 +62: Setting the LD random seed to -1091569858 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53539,7 +53600,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (258 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (212 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -53574,7 +53635,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to 2109718524 +62: Setting the LD random seed to 2128076623 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53588,8 +53649,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (259 ms) -62: [----------] 4 tests from ConvertTprTest (1023 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (229 ms) +62: [----------] 4 tests from ConvertTprTest (880 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -53627,7 +53688,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to -139497921 +62: Setting the LD random seed to -1518600193 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53639,8 +53700,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (253 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (253 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (226 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (226 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -53657,7 +53718,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (7 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53673,7 +53734,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53828,7 +53889,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (8 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (11 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -53872,7 +53933,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -54194,12 +54255,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (13 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (12 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (1823 ms total) +62: [==========] 63 tests from 8 test suites ran. (1615 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 1.84 sec +62/92 Test #62: ToolUnitTests ............................. Passed 1.63 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -54260,7 +54321,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -63: Setting the LD random seed to 1073299190 +63: Setting the LD random seed to -2425138 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54275,8 +54336,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (265 ms) -63: [----------] 1 test from ConvertTprTest (265 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (239 ms) +63: [----------] 1 test from ConvertTprTest (239 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -54333,7 +54394,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -63: Setting the LD random seed to -285232453 +63: Setting the LD random seed to -545275937 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54346,13 +54407,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (248 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (248 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (227 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (227 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (514 ms total) +63: [==========] 2 tests from 2 test suites ran. (466 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.53 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.48 sec test 64 Start 64: FileIOTests @@ -54382,7 +54443,7 @@ 64: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -64: [----------] 2 tests from FileMD5Test (0 ms total) +64: [----------] 2 tests from FileMD5Test (1 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -54397,14 +54458,14 @@ 64: 64: [----------] 4 tests from ColorMapTest 64: [ RUN ] ColorMapTest.CanReadFromFile -64: [ OK ] ColorMapTest.CanReadFromFile (0 ms) +64: [ OK ] ColorMapTest.CanReadFromFile (1 ms) 64: [ RUN ] ColorMapTest.CanWriteToFile 64: [ OK ] ColorMapTest.CanWriteToFile (0 ms) 64: [ RUN ] ColorMapTest.RoundTrip 64: [ OK ] ColorMapTest.RoundTrip (0 ms) 64: [ RUN ] ColorMapTest.SearchWorks 64: [ OK ] ColorMapTest.SearchWorks (0 ms) -64: [----------] 4 tests from ColorMapTest (0 ms total) +64: [----------] 4 tests from ColorMapTest (1 ms total) 64: 64: [----------] 4 tests from MatioTest 64: [ RUN ] MatioTest.CanWriteToFile @@ -54416,8 +54477,8 @@ 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) -64: [----------] 4 tests from MatioTest (1 ms total) +64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (4 ms) +64: [----------] 4 tests from MatioTest (5 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -54426,7 +54487,7 @@ 64: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 64: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 64: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (0 ms) -64: [----------] 3 tests from MrcSerializer (0 ms total) +64: [----------] 3 tests from MrcSerializer (4 ms total) 64: 64: [----------] 4 tests from MrcDensityMap 64: [ RUN ] MrcDensityMap.RoundTripIsIdempotent @@ -54437,7 +54498,7 @@ 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) -64: [----------] 4 tests from MrcDensityMap (1 ms total) +64: [----------] 4 tests from MrcDensityMap (2 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -54549,8 +54610,8 @@ 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 -64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) +64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (1 ms) +64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -55220,7 +55281,7 @@ 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/152 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/152 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/153 -64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/153 (1 ms) +64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/153 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/154 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/154 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/155 @@ -55273,23 +55334,23 @@ 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -64: [----------] 360 tests from FileTypeMatch/FileTypeTest (4 ms total) +64: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) +64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (1 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) +64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (2 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (13 ms total) +64: [==========] 421 tests from 17 test suites ran. (26 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.03 sec +64/92 Test #64: FileIOTests ............................... Passed 0.05 sec test 65 Start 65: SelectionUnitTests @@ -55334,7 +55395,7 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (3 ms total) +65: [----------] 15 tests from IndexBlockTest (2 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -55446,9 +55507,9 @@ 65: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 65: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions -65: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) +65: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (1 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue -65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) +65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (2 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 @@ -55499,7 +55560,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (7 ms total) +65: [----------] 33 tests from SelectionCollectionTest (13 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -55584,19 +55645,19 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 65: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections @@ -55618,7 +55679,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 65: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching -65: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 65: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters @@ -55638,7 +55699,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables @@ -55668,12 +55729,12 @@ 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (56 ms total) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) +65: [----------] 70 tests from SelectionCollectionDataTest (64 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -55731,12 +55792,12 @@ 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (149 ms total) +65: [==========] 201 tests from 11 test suites ran. (161 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.17 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.18 sec test 66 Start 66: MdrunOutputTests @@ -55747,7 +55808,7 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (8 ms) +66: [ OK ] MdrunTest.WritesHelp (9 ms) 66: [----------] 1 test from MdrunTest (9 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput @@ -55780,7 +55841,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -184566289 +66: Setting the LD random seed to 1608542829 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55802,13 +55863,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 24 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.025 0.012 199.3 +66: Time: 0.003 0.002 195.1 66: (ns/day) (hour/ns) -66: Performance: 14.027 1.711 +66: Performance: 109.384 0.219 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55823,7 +55881,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (24 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (8 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55853,7 +55911,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -1217923093 +66: Setting the LD random seed to -709500945 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55875,13 +55933,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 25 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.023 0.012 199.2 +66: Time: 0.001 0.001 189.1 66: (ns/day) (hour/ns) -66: Performance: 14.713 1.631 +66: Performance: 284.784 0.084 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55896,7 +55951,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (20 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (10 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55926,7 +55981,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 1341915135 +66: Setting the LD random seed to -852629509 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55948,13 +56003,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 26 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.022 0.011 199.3 +66: Time: 0.001 0.001 189.9 66: (ns/day) (hour/ns) -66: Performance: 15.355 1.563 +66: Performance: 265.973 0.090 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55969,8 +56021,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (19 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (64 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (5 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (24 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -56022,14 +56074,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.121 0.061 199.9 +66: Time: 0.001 0.001 191.1 66: (ns/day) (hour/ns) -66: Performance: 24.251 0.990 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (68 ms) +66: Performance: 2120.686 0.011 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -56079,15 +56128,12 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 13 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.137 0.069 199.9 +66: Time: 0.046 0.023 196.7 66: (ns/day) (hour/ns) -66: Performance: 21.377 1.123 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (75 ms) -66: [----------] 2 tests from Argon12/OutputFiles (144 ms total) +66: Performance: 63.479 0.378 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (39 ms) +66: [----------] 2 tests from Argon12/OutputFiles (44 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -56113,7 +56159,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -431063064 +66: Setting the LD random seed to -1073971461 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56136,10 +56182,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.068 0.034 199.7 +66: Time: 0.031 0.016 199.4 66: (ns/day) (hour/ns) -66: Performance: 17.880 1.342 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (44 ms) +66: Performance: 38.578 0.622 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (23 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56163,7 +56209,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -9483297 +66: Setting the LD random seed to -5885057 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56186,10 +56232,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.066 0.033 199.7 +66: Time: 0.003 0.002 195.1 66: (ns/day) (hour/ns) -66: Performance: 18.277 1.313 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (42 ms) +66: Performance: 350.617 0.068 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56213,7 +56259,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -809517577 +66: Setting the LD random seed to 402573051 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56236,11 +56282,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.065 0.033 199.7 +66: Time: 0.003 0.001 194.5 66: (ns/day) (hour/ns) -66: Performance: 18.475 1.299 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (45 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (132 ms total) +66: Performance: 409.016 0.059 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (37 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -56266,7 +56312,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -172626179 +66: Setting the LD random seed to -558125077 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56288,14 +56334,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.035 0.017 199.5 +66: Time: 0.002 0.001 191.1 66: (ns/day) (hour/ns) -66: Performance: 14.949 1.605 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (26 ms) +66: Performance: 293.828 0.082 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (6 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -56327,7 +56370,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 2080095199 +66: Setting the LD random seed to -1343259665 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56349,14 +56392,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.036 0.018 199.4 +66: Time: 0.003 0.001 193.7 66: (ns/day) (hour/ns) -66: Performance: 14.391 1.668 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (27 ms) +66: Performance: 199.333 0.120 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (6 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56380,7 +56420,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -50348161 +66: Setting the LD random seed to -1981858369 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56402,20 +56442,17 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 17 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.028 0.014 199.4 +66: Time: 0.002 0.001 191.1 66: (ns/day) (hour/ns) -66: Performance: 18.639 1.288 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (23 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (78 ms total) +66: Performance: 294.146 0.082 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (6 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (19 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (457 ms total) +66: [==========] 12 tests from 5 test suites ran. (175 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.47 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.19 sec test 67 Start 67: MdrunModulesTests @@ -56452,14 +56489,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -271206403 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -663587 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (11 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56487,7 +56524,7 @@ 67: Maximum force = 7.3954834e+03 on atom 2 67: Norm of force = 2.7825089e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -347115609 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -44040325 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56528,18 +56565,18 @@ 67: Maximum force = 6.1322017e+03 on atom 2 67: Norm of force = 1.7702150e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -287375461 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1975745321 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (8 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56567,14 +56604,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1342384323 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -20 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56602,18 +56639,18 @@ 67: Maximum force = 6.7827656e+03 on atom 2 67: Norm of force = 1.9608866e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -134219138 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1415488153 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (10 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to 2074831839 +67: Setting the LD random seed to -604252170 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56647,7 +56684,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 195558703 +67: Setting the LD random seed to 1423900159 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56668,9 +56705,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.001 195.4 +67: Time: 0.003 0.002 195.6 67: (ns/day) (hour/ns) -67: Performance: 183.333 0.131 +67: Performance: 157.082 0.153 67: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used @@ -56689,12 +56726,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.001 190.2 +67: Time: 0.001 0.001 190.8 67: (ns/day) (hour/ns) -67: Performance: 639.809 0.038 +67: Performance: 668.859 0.036 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (8 ms) -67: [----------] 9 tests from DensityFittingTest (56 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (11 ms) +67: [----------] 9 tests from DensityFittingTest (60 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -56734,15 +56771,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 13 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 188.0 +67: Time: 0.001 0.000 187.5 67: (ns/day) (hour/ns) -67: Performance: 314.028 0.076 +67: Performance: 282.014 0.085 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -188809290 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -139522 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56753,7 +56790,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (5 ms) +67: [ OK ] MimicTest.OneQuantumMol (6 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -56791,15 +56828,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 186.5 +67: Time: 0.000 0.000 184.0 67: (ns/day) (hour/ns) -67: Performance: 312.673 0.077 +67: Performance: 538.466 0.045 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2092498671 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -39870945 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56848,15 +56885,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 187.2 +67: Time: 0.000 0.000 184.2 67: (ns/day) (hour/ns) -67: Performance: 326.182 0.074 +67: Performance: 549.906 0.044 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -94638365 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1934376951 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56905,15 +56942,12 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 15 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 191.4 +67: Time: 0.015 0.008 199.2 67: (ns/day) (hour/ns) -67: Performance: 236.237 0.102 +67: Performance: 11.254 2.133 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -34832419 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -34787931 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -56932,8 +56966,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (9 ms) -67: [----------] 4 tests from MimicTest (25 ms total) +67: [ OK ] MimicTest.BondCuts (22 ms) +67: [----------] 4 tests from MimicTest (39 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -56971,11 +57005,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 47489. +67: IMD: Listening for IMD connection on port 58331. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -1711800833 +67: Setting the LD random seed to 979107223 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56998,10 +57032,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 190.3 +67: Time: 0.001 0.001 188.5 67: (ns/day) (hour/ns) -67: Performance: 612.314 0.039 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (71 ms) +67: Performance: 790.377 0.030 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (70 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -57034,7 +57068,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 39809. +67: IMD: Listening for IMD connection on port 50803. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -57050,7 +57084,7 @@ 67: Potential Energy = 1.1977061e+03 67: Maximum force = 1.7794875e+04 on atom 9 67: Norm of force = 7.8732895e+03 -67: Setting the LD random seed to -277874705 +67: Setting the LD random seed to 1071595450 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -57059,13 +57093,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (57 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (128 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (56 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (127 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (234 ms total) +67: [==========] 15 tests from 3 test suites ran. (250 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.25 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.27 sec test 68 Start 68: MdrunIOTests @@ -57096,7 +57130,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1355579393 +68: Setting the LD random seed to -139265116 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57115,7 +57149,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -57143,7 +57177,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 1608466407 +68: Setting the LD random seed to -33587784 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57162,7 +57196,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -57196,7 +57230,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -538247187 +68: Setting the LD random seed to -1078538253 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57215,9 +57249,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -1076413137 +68: Setting the LD random seed to -67391509 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57236,7 +57270,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (9 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (4 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -57260,7 +57294,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to 264235740 +68: Setting the LD random seed to 1339796215 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57281,7 +57315,7 @@ 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.HandlesMaxwarn (2 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive -68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +68: [ OK ] GromppTest.MaxwarnShouldBePositive (1 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -57310,7 +57344,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1107566593 +68: Setting the LD random seed to -86705665 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57329,7 +57363,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (3 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (10 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -57355,7 +57389,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -382214161 +68: 2 3 2 Setting the LD random seed to -51003429 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57372,9 +57406,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -146809857 +68: Setting the LD random seed to -46859554 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57383,8 +57417,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) -68: [----------] 9 tests from GromppTest (33 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (6 ms) +68: [----------] 9 tests from GromppTest (41 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -57411,7 +57445,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -67111937 +68: Setting the LD random seed to -680609038 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57433,13 +57467,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 18 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.5 +68: Time: 0.003 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 16.260 1.476 +68: Performance: 184.797 0.130 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -57475,14 +57506,11 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 22 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.4 +68: Time: 0.001 0.001 189.0 68: (ns/day) (hour/ns) -68: Performance: 19.494 1.231 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (41 ms) +68: Performance: 401.760 0.060 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (13 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57508,8 +57536,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to 1974955698 +68: Step 15: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -67506178 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57529,13 +57557,15 @@ 68: 68: This run will generate roughly 0 Mb of data 68: -68: NOTE: 41 % of the run time was spent in pair search, +68: Writing final coordinates. +68: +68: NOTE: 11 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.4 +68: Time: 0.014 0.007 198.9 68: (ns/day) (hour/ns) -68: Performance: 12.448 1.928 +68: Performance: 1216.026 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 102 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -57550,7 +57580,7 @@ 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' -68: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). +68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps @@ -57572,10 +57602,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.370 0.185 199.9 +68: Time: 0.001 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 47.604 0.504 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (211 ms) +68: Performance: 422.856 0.057 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (14 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57600,7 +57630,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -289989641 +68: Setting the LD random seed to -352911873 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57623,9 +57653,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.2 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 410.560 0.058 +68: Performance: 443.740 0.054 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -57662,9 +57692,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.7 +68: Time: 0.001 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 515.488 0.047 +68: Performance: 447.577 0.054 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 6 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -57701,9 +57731,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.4 +68: Time: 0.001 0.000 191.6 68: (ns/day) (hour/ns) -68: Performance: 513.297 0.047 +68: Performance: 558.953 0.043 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 8 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -57740,9 +57770,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.8 +68: Time: 0.001 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 418.462 0.057 +68: Performance: 467.195 0.051 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57757,14 +57787,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 24 % of the run time was spent in pair search, +68: NOTE: 26 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.000 0.000 170.4 68: (ns/day) (hour/ns) -68: Performance: 617.356 0.039 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (16 ms) +68: Performance: 669.848 0.036 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (20 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57789,7 +57819,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 2013231979 +68: Setting the LD random seed to 2147397583 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57812,9 +57842,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.1 +68: Time: 0.001 0.001 189.6 68: (ns/day) (hour/ns) -68: Performance: 412.742 0.058 +68: Performance: 479.349 0.050 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -57851,10 +57881,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.2 +68: Time: 0.001 0.000 188.1 68: (ns/day) (hour/ns) -68: Performance: 700.944 0.034 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (8 ms) +68: Performance: 934.471 0.026 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (7 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57879,7 +57909,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -404750491 +68: Setting the LD random seed to -556798262 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57902,9 +57932,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.9 +68: Time: 0.009 0.005 198.3 68: (ns/day) (hour/ns) -68: Performance: 444.466 0.054 +68: Performance: 54.134 0.443 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Input file: @@ -57924,7 +57954,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (9 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57949,7 +57979,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -2067822467 +68: Setting the LD random seed to -536895499 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57972,9 +58002,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.8 +68: Time: 0.001 0.001 189.3 68: (ns/day) (hour/ns) -68: Performance: 424.673 0.057 +68: Performance: 482.755 0.050 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -58011,11 +58041,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.4 +68: Time: 0.001 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 446.474 0.054 +68: Performance: 456.600 0.053 68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (8 ms) -68: [----------] 6 tests from MdrunTerminationTest (292 ms total) +68: [----------] 6 tests from MdrunTerminationTest (73 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -58078,9 +58108,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 1713.656 0.014 +68: Performance: 1924.584 0.012 68: trr version: GMX_trn_file (single precision) 68: 68: @@ -58145,13 +58175,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.6 +68: Time: 0.002 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 1329.720 0.018 +68: Performance: 1332.020 0.018 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (5 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (11 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (9 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (14 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -58236,10 +58266,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 14 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.5 +68: Time: 0.121 0.060 199.9 68: (ns/day) (hour/ns) -68: Performance: 1442.424 0.017 +68: Performance: 24.319 0.987 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58255,10 +58288,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 17 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.2 +68: Time: 0.068 0.034 199.7 68: (ns/day) (hour/ns) -68: Performance: 1199.077 0.020 +68: Performance: 22.743 1.055 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58274,14 +58310,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 17 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.8 +68: Time: 0.068 0.034 199.7 68: (ns/day) (hour/ns) -68: Performance: 1104.467 0.022 +68: Performance: 22.771 1.054 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (145 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -58364,10 +58403,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 14 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.4 +68: Time: 0.121 0.060 199.9 68: (ns/day) (hour/ns) -68: Performance: 1712.227 0.014 +68: Performance: 24.347 0.986 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58383,10 +58425,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 16 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.3 +68: Time: 0.067 0.034 199.7 68: (ns/day) (hour/ns) -68: Performance: 1150.032 0.021 +68: Performance: 23.059 1.041 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58402,14 +58447,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 17 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.8 +68: Time: 0.067 0.034 199.7 68: (ns/day) (hour/ns) -68: Performance: 1107.467 0.022 +68: Performance: 23.102 1.039 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (145 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -58492,10 +58540,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 11 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.7 +68: Time: 0.054 0.027 199.8 68: (ns/day) (hour/ns) -68: Performance: 1364.473 0.018 +68: Performance: 54.506 0.440 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58512,9 +58563,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.4 +68: Time: 0.001 0.001 194.5 68: (ns/day) (hour/ns) -68: Performance: 869.731 0.028 +68: Performance: 1031.138 0.023 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58531,13 +58582,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 198.5 +68: Time: 0.002 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 96.780 0.248 +68: Performance: 831.377 0.029 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (20 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (48 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -58621,9 +58672,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.1 +68: Time: 0.002 0.001 195.6 68: (ns/day) (hour/ns) -68: Performance: 1390.653 0.017 +68: Performance: 1438.047 0.017 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58640,9 +58691,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.7 +68: Time: 0.002 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 886.034 0.027 +68: Performance: 934.257 0.026 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58659,13 +58710,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.7 +68: Time: 0.002 0.001 190.8 68: (ns/day) (hour/ns) -68: Performance: 935.597 0.026 +68: Performance: 984.452 0.024 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -58734,9 +58785,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.9 +68: Time: 0.002 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 1836.790 0.013 +68: Performance: 1835.149 0.013 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58754,7 +58805,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 1258.777 0.019 +68: Performance: 1188.590 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58770,9 +58821,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.6 +68: Time: 0.001 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 1090.435 0.022 +68: Performance: 1157.789 0.021 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file @@ -58847,9 +58898,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.8 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 1902.005 0.013 +68: Performance: 2058.334 0.012 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: @@ -58867,9 +58918,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.3 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 1471.792 0.016 +68: Performance: 1127.763 0.021 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: @@ -58887,9 +58938,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.5 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 1196.438 0.020 +68: Performance: 1076.755 0.022 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file @@ -58966,9 +59017,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.7 +68: Time: 0.002 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 2106.906 0.011 +68: Performance: 1650.306 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58984,9 +59035,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.2 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 1433.622 0.017 +68: Performance: 1148.412 0.021 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59002,13 +59053,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.5 +68: Time: 0.001 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 1326.348 0.018 +68: Performance: 1056.524 0.023 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -59083,9 +59134,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.9 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 1795.045 0.013 +68: Performance: 1705.119 0.014 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -59103,9 +59154,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.7 +68: Time: 0.001 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 1259.749 0.019 +68: Performance: 1343.836 0.018 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -59123,13 +59174,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.2 +68: Time: 0.001 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 1163.156 0.021 +68: Performance: 1126.205 0.021 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -59233,9 +59284,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.7 +68: Time: 0.002 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 1772.323 0.014 +68: Performance: 1694.799 0.014 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59252,9 +59303,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.2 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 437.725 0.055 +68: Performance: 1133.249 0.021 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59271,9 +59322,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 1140.381 0.021 +68: Performance: 1049.048 0.023 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file @@ -59381,9 +59432,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.5 +68: Time: 0.002 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 1766.225 0.014 +68: Performance: 1754.655 0.014 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59400,9 +59451,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.3 +68: Time: 0.005 0.003 195.5 68: (ns/day) (hour/ns) -68: Performance: 1351.073 0.018 +68: Performance: 288.525 0.083 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59419,13 +59470,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.7 +68: Time: 0.001 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 930.525 0.026 +68: Performance: 1120.787 0.021 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (14 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -59529,9 +59580,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.9 +68: Time: 0.002 0.001 195.1 68: (ns/day) (hour/ns) -68: Performance: 1343.055 0.018 +68: Performance: 1560.434 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59548,9 +59599,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.8 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 132.012 0.182 +68: Performance: 868.573 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59567,13 +59618,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.4 +68: Time: 0.002 0.001 192.0 68: (ns/day) (hour/ns) 68: Performance: 842.545 0.028 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (19 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (17 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -59677,9 +59728,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.3 +68: Time: 0.002 0.001 195.9 68: (ns/day) (hour/ns) -68: Performance: 1347.461 0.018 +68: Performance: 1334.039 0.018 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59696,9 +59747,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.2 +68: Time: 0.001 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 931.056 0.026 +68: Performance: 1018.579 0.024 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59715,13 +59766,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.9 +68: Time: 0.002 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 899.722 0.027 +68: Performance: 891.849 0.027 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -59808,9 +59859,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.4 +68: Time: 0.002 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 1816.213 0.013 +68: Performance: 1828.612 0.013 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59826,9 +59877,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.0 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 1277.013 0.019 +68: Performance: 1181.272 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59844,13 +59895,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.9 +68: Time: 0.001 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 1123.103 0.021 +68: Performance: 1168.993 0.021 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -59939,9 +59990,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.1 +68: Time: 0.002 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 1840.082 0.013 +68: Performance: 1747.191 0.014 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: @@ -59959,9 +60010,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.2 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 1199.518 0.020 +68: Performance: 1345.500 0.018 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: @@ -59979,9 +60030,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.3 +68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 1144.383 0.021 +68: Performance: 1145.589 0.021 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file @@ -60076,9 +60127,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.6 +68: Time: 0.011 0.005 198.5 68: (ns/day) (hour/ns) -68: Performance: 1669.990 0.014 +68: Performance: 267.631 0.090 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60093,10 +60144,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 12 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.8 +68: Time: 0.093 0.047 199.8 68: (ns/day) (hour/ns) -68: Performance: 1219.705 0.020 +68: Performance: 16.707 1.437 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60111,14 +60165,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 13 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.4 +68: Time: 0.091 0.046 199.8 68: (ns/day) (hour/ns) -68: Performance: 1090.070 0.022 +68: Performance: 17.076 1.405 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (113 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -60211,9 +60268,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.6 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 1767.746 0.014 +68: Performance: 1659.643 0.014 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: @@ -60231,9 +60288,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.9 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 1205.727 0.020 +68: Performance: 1193.374 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: @@ -60253,11 +60310,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 1245.795 0.019 +68: Performance: 1249.613 0.019 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -60407,9 +60464,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.4 +68: Time: 0.025 0.012 199.2 68: (ns/day) (hour/ns) -68: Performance: 738.680 0.032 +68: Performance: 118.196 0.203 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60430,7 +60487,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 821.327 0.029 +68: Performance: 756.200 0.032 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60449,13 +60506,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.5 +68: Time: 0.002 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 727.362 0.033 +68: Performance: 713.050 0.034 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (43 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -60607,7 +60664,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.004 0.002 195.2 68: (ns/day) (hour/ns) -68: Performance: 772.779 0.031 +68: Performance: 806.572 0.030 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60626,9 +60683,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 193.2 +68: Time: 0.002 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 505.736 0.047 +68: Performance: 742.091 0.032 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60647,13 +60704,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.002 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 721.569 0.033 +68: Performance: 706.715 0.034 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (27 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -60803,9 +60860,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.4 +68: Time: 0.005 0.002 196.0 68: (ns/day) (hour/ns) -68: Performance: 722.990 0.033 +68: Performance: 604.217 0.040 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60824,9 +60881,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.7 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 688.950 0.035 +68: Performance: 718.074 0.033 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60847,11 +60904,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 697.645 0.034 +68: Performance: 658.488 0.036 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (36 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -61001,9 +61058,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.8 +68: Time: 0.004 0.002 195.5 68: (ns/day) (hour/ns) -68: Performance: 659.946 0.036 +68: Performance: 704.390 0.034 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61022,9 +61079,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.5 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 703.211 0.034 +68: Performance: 698.093 0.034 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61043,13 +61100,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.002 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 733.909 0.033 +68: Performance: 653.474 0.037 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (27 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -61184,7 +61241,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.004 0.002 195.6 68: (ns/day) (hour/ns) -68: Performance: 756.737 0.032 +68: Performance: 787.095 0.030 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61202,9 +61259,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.6 +68: Time: 0.002 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 693.492 0.035 +68: Performance: 713.050 0.034 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61222,13 +61279,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.8 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 671.780 0.036 +68: Performance: 696.305 0.034 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (45 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (44 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -61363,9 +61420,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.6 +68: Time: 0.004 0.002 195.5 68: (ns/day) (hour/ns) -68: Performance: 771.617 0.031 +68: Performance: 773.555 0.031 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: @@ -61385,9 +61442,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.5 +68: Time: 0.002 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 715.239 0.034 +68: Performance: 744.463 0.032 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: @@ -61407,13 +61464,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.4 +68: Time: 0.002 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 726.714 0.033 +68: Performance: 711.960 0.034 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (98 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (97 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -61550,9 +61607,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.1 +68: Time: 0.004 0.002 195.7 68: (ns/day) (hour/ns) -68: Performance: 651.432 0.037 +68: Performance: 682.010 0.035 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61570,9 +61627,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.002 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 621.000 0.039 +68: Performance: 621.118 0.039 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61590,13 +61647,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.5 +68: Time: 0.003 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 604.876 0.040 +68: Performance: 570.690 0.042 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (41 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -61735,9 +61792,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.3 +68: Time: 0.004 0.002 195.6 68: (ns/day) (hour/ns) -68: Performance: 650.744 0.037 +68: Performance: 706.895 0.034 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: @@ -61757,9 +61814,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.2 +68: Time: 0.002 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 619.349 0.039 +68: Performance: 607.580 0.040 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: @@ -61779,14 +61836,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.6 +68: Time: 0.003 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 607.467 0.040 +68: Performance: 571.289 0.042 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (55 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (585 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (56 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (994 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61904,9 +61961,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 192.9 +68: Time: 0.004 0.002 192.7 68: (ns/day) (hour/ns) -68: Performance: 1013.422 0.024 +68: Performance: 781.107 0.031 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -61923,9 +61980,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.4 +68: Time: 0.002 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 734.901 0.033 +68: Performance: 716.654 0.033 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -61942,13 +61999,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.3 +68: Time: 0.002 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 727.524 0.033 +68: Performance: 674.977 0.036 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (26 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (35 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62064,9 +62121,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.5 +68: Time: 0.003 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 1055.981 0.023 +68: Performance: 1006.797 0.024 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62083,9 +62140,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.4 +68: Time: 0.002 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 760.609 0.032 +68: Performance: 712.583 0.034 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62102,13 +62159,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.3 +68: Time: 0.002 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 719.658 0.033 +68: Performance: 669.024 0.036 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (25 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (26 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -62224,9 +62281,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.6 +68: Time: 0.005 0.002 197.0 68: (ns/day) (hour/ns) -68: Performance: 778.442 0.031 +68: Performance: 608.694 0.039 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62243,9 +62300,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.8 +68: Time: 0.003 0.002 195.3 68: (ns/day) (hour/ns) -68: Performance: 511.286 0.047 +68: Performance: 505.188 0.048 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62262,13 +62319,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 191.6 +68: Time: 0.003 0.002 191.1 68: (ns/day) (hour/ns) -68: Performance: 490.819 0.049 +68: Performance: 495.441 0.048 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (28 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62384,9 +62441,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.0 +68: Time: 0.004 0.002 196.6 68: (ns/day) (hour/ns) -68: Performance: 758.881 0.032 +68: Performance: 735.593 0.033 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62403,9 +62460,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.8 +68: Time: 0.003 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 536.871 0.045 +68: Performance: 510.965 0.047 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62422,13 +62479,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 191.3 +68: Time: 0.003 0.002 190.7 68: (ns/day) (hour/ns) -68: Performance: 540.250 0.044 +68: Performance: 499.539 0.048 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (28 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62527,9 +62584,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 193.6 +68: Time: 0.003 0.002 193.4 68: (ns/day) (hour/ns) -68: Performance: 958.400 0.025 +68: Performance: 959.744 0.025 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62545,9 +62602,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.2 +68: Time: 0.002 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 730.457 0.033 +68: Performance: 696.602 0.034 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62563,9 +62620,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.8 +68: Time: 0.003 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 524.524 0.046 +68: Performance: 584.601 0.041 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file @@ -62670,9 +62727,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.2 +68: Time: 0.003 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 1032.963 0.023 +68: Performance: 993.644 0.024 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: @@ -62690,9 +62747,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.2 +68: Time: 0.002 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 541.326 0.044 +68: Performance: 687.353 0.035 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: @@ -62710,13 +62767,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.7 +68: Time: 0.002 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 682.320 0.035 +68: Performance: 668.338 0.036 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (110 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (105 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -62819,9 +62876,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.0 +68: Time: 0.003 0.002 194.1 68: (ns/day) (hour/ns) -68: Performance: 895.175 0.027 +68: Performance: 865.860 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62837,9 +62894,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 193.9 +68: Time: 0.002 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 492.672 0.049 +68: Performance: 615.957 0.039 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62855,13 +62912,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.7 +68: Time: 0.009 0.005 197.7 68: (ns/day) (hour/ns) -68: Performance: 665.067 0.036 +68: Performance: 167.316 0.143 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (39 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -62966,9 +63023,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.1 +68: Time: 0.004 0.002 194.1 68: (ns/day) (hour/ns) -68: Performance: 947.201 0.025 +68: Performance: 779.427 0.031 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 68: @@ -62986,9 +63043,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 193.7 +68: Time: 0.002 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 511.847 0.047 +68: Performance: 709.174 0.034 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 68: @@ -63006,14 +63063,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.1 +68: Time: 0.003 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 649.570 0.037 +68: Performance: 555.904 0.043 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (40 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (333 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (48 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (351 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63088,9 +63145,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.001 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 1712.703 0.014 +68: Performance: 2044.671 0.012 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63106,9 +63163,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.4 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 1192.065 0.020 +68: Performance: 1212.450 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63124,13 +63181,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.3 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 1162.327 0.021 +68: Performance: 1234.011 0.019 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (14 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -63205,9 +63262,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.0 +68: Time: 0.002 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 1886.281 0.013 +68: Performance: 1164.573 0.021 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63225,9 +63282,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.5 +68: Time: 0.002 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 1179.989 0.020 +68: Performance: 735.398 0.033 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63245,13 +63302,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.7 +68: Time: 0.010 0.005 197.5 68: (ns/day) (hour/ns) -68: Performance: 1171.092 0.020 +68: Performance: 155.747 0.154 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (20 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -63334,9 +63391,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.4 +68: Time: 0.001 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 1395.694 0.017 +68: Performance: 2011.951 0.012 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63352,9 +63409,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.2 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 1213.804 0.020 +68: Performance: 1088.979 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63370,13 +63427,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.9 +68: Time: 0.002 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 1204.836 0.020 +68: Performance: 907.230 0.026 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (14 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -63461,9 +63518,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 195.9 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 294.385 0.082 +68: Performance: 2151.045 0.011 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63481,9 +63538,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.2 +68: Time: 0.001 0.001 189.7 68: (ns/day) (hour/ns) -68: Performance: 1216.067 0.020 +68: Performance: 1347.167 0.018 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63501,13 +63558,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.2 +68: Time: 0.001 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 1192.937 0.020 +68: Performance: 1066.893 0.022 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (20 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (13 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -63580,9 +63637,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.9 +68: Time: 0.006 0.003 197.6 68: (ns/day) (hour/ns) -68: Performance: 1358.455 0.018 +68: Performance: 523.237 0.046 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63598,9 +63655,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.2 +68: Time: 0.002 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 886.034 0.027 +68: Performance: 936.134 0.026 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63616,13 +63673,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.4 +68: Time: 0.002 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 856.034 0.028 +68: Performance: 752.883 0.032 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (18 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -63697,9 +63754,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.3 +68: Time: 0.003 0.001 195.3 68: (ns/day) (hour/ns) -68: Performance: 1447.508 0.017 +68: Performance: 1052.373 0.023 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63717,9 +63774,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.5 +68: Time: 0.002 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 948.383 0.025 +68: Performance: 968.089 0.025 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63737,13 +63794,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.3 +68: Time: 0.002 0.001 189.3 68: (ns/day) (hour/ns) -68: Performance: 868.573 0.028 +68: Performance: 913.071 0.026 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (14 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -63816,9 +63873,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.5 +68: Time: 0.006 0.003 197.4 68: (ns/day) (hour/ns) -68: Performance: 1271.012 0.019 +68: Performance: 479.386 0.050 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63834,9 +63891,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.7 +68: Time: 0.002 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 828.000 0.029 +68: Performance: 869.499 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63852,13 +63909,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.2 +68: Time: 0.002 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 769.946 0.031 +68: Performance: 695.414 0.035 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (23 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63933,9 +63990,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.8 +68: Time: 0.011 0.006 198.4 68: (ns/day) (hour/ns) -68: Performance: 1325.144 0.018 +68: Performance: 254.654 0.094 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63955,7 +64012,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 919.248 0.026 +68: Performance: 758.486 0.032 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63973,14 +64030,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.2 +68: Time: 0.002 0.001 189.6 68: (ns/day) (hour/ns) -68: Performance: 746.166 0.032 +68: Performance: 652.429 0.037 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (114 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (21 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (141 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64066,9 +64123,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.002 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 1802.397 0.013 +68: Performance: 1187.928 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64085,9 +64142,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.4 +68: Time: 0.001 0.001 189.4 68: (ns/day) (hour/ns) -68: Performance: 1152.470 0.021 +68: Performance: 1220.161 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64104,13 +64161,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.7 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 1118.098 0.021 +68: Performance: 1218.793 0.020 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (14 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64194,9 +64251,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 196.1 +68: Time: 0.005 0.003 197.2 68: (ns/day) (hour/ns) -68: Performance: 987.433 0.024 +68: Performance: 585.052 0.041 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64213,9 +64270,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.2 +68: Time: 0.002 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 891.361 0.027 +68: Performance: 914.095 0.026 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64232,14 +64289,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.7 +68: Time: 0.002 0.001 189.2 68: (ns/day) (hour/ns) -68: Performance: 865.117 0.028 +68: Performance: 723.811 0.033 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (27 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (24 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (39 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64314,9 +64371,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.7 +68: Time: 0.002 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 2065.927 0.012 +68: Performance: 1192.989 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64332,9 +64389,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 188.7 +68: Time: 0.001 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 1369.799 0.018 +68: Performance: 1012.257 0.024 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64350,13 +64407,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.6 +68: Time: 0.002 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 1068.991 0.022 +68: Performance: 913.071 0.026 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (15 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64429,9 +64486,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.9 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 1703.233 0.014 +68: Performance: 1149.364 0.021 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64447,9 +64504,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.7 +68: Time: 0.001 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 1191.195 0.020 +68: Performance: 1009.125 0.024 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64465,13 +64522,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.8 +68: Time: 0.001 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 1106.716 0.022 +68: Performance: 995.267 0.024 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -64554,9 +64611,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.7 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 1510.690 0.016 +68: Performance: 1237.067 0.019 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64574,7 +64631,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 1209.752 0.020 +68: Performance: 1290.657 0.019 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64590,9 +64647,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.6 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 1165.234 0.021 +68: Performance: 1211.099 0.020 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -64679,9 +64736,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.002 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 1801.343 0.013 +68: Performance: 1614.835 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64697,9 +64754,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.4 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1360.088 0.018 +68: Performance: 1131.676 0.021 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64715,13 +64772,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.0 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 1135.221 0.021 +68: Performance: 1015.092 0.024 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (13 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -64793,10 +64850,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 27 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.8 +68: Time: 0.021 0.011 199.2 68: (ns/day) (hour/ns) -68: Performance: 1081.185 0.022 +68: Performance: 137.085 0.175 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64811,10 +64871,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 17 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.6 +68: Time: 0.033 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 872.756 0.027 +68: Performance: 46.449 0.517 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64830,13 +64893,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.0 +68: Time: 0.002 0.001 188.8 68: (ns/day) (hour/ns) -68: Performance: 922.107 0.026 +68: Performance: 724.937 0.033 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (49 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -64909,9 +64972,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.5 +68: Time: 0.002 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 1348.051 0.018 +68: Performance: 1325.714 0.018 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64927,9 +64990,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.2 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 857.385 0.028 +68: Performance: 908.746 0.026 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64945,13 +65008,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.6 +68: Time: 0.010 0.005 197.3 68: (ns/day) (hour/ns) -68: Performance: 800.955 0.030 +68: Performance: 149.658 0.160 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (18 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -65026,9 +65089,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.2 +68: Time: 0.003 0.001 195.6 68: (ns/day) (hour/ns) -68: Performance: 1158.660 0.021 +68: Performance: 1110.617 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65044,9 +65107,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.3 +68: Time: 0.002 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 813.745 0.029 +68: Performance: 754.975 0.032 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65062,14 +65125,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.3 +68: Time: 0.002 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 781.195 0.031 +68: Performance: 648.150 0.037 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (92 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (15 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (141 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65152,9 +65215,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.5 +68: Time: 0.021 0.011 199.1 68: (ns/day) (hour/ns) -68: Performance: 978.649 0.025 +68: Performance: 139.756 0.172 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65170,9 +65233,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.0 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 721.250 0.033 +68: Performance: 664.390 0.036 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65188,14 +65251,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 193.4 +68: Time: 0.002 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 428.186 0.056 +68: Performance: 601.751 0.040 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (15 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (15 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (26 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (26 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65299,9 +65362,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.9 +68: Time: 0.003 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 1560.434 0.015 +68: Performance: 1106.627 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65318,9 +65381,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 188.7 +68: Time: 0.001 0.001 189.2 68: (ns/day) (hour/ns) -68: Performance: 1063.067 0.023 +68: Performance: 1081.396 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65337,13 +65400,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.2 +68: Time: 0.001 0.001 189.0 68: (ns/day) (hour/ns) -68: Performance: 805.108 0.030 +68: Performance: 1056.524 0.023 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (15 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (16 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -65445,9 +65508,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.5 +68: Time: 0.003 0.001 194.5 68: (ns/day) (hour/ns) -68: Performance: 1217.990 0.020 +68: Performance: 1075.335 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65464,9 +65527,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.7 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 772.316 0.031 +68: Performance: 728.174 0.033 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65482,22 +65545,19 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.5 +68: Time: 0.002 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 749.251 0.032 +68: Performance: 719.499 0.033 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (15 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (31 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (17 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (33 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -336750145 +68: Setting the AWH bias MC random seed to 804253627 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65528,7 +65588,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -68161193 +68: Setting the AWH bias MC random seed to -604275718 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65612,9 +65672,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 196.9 +68: Time: 0.005 0.003 193.8 68: (ns/day) (hour/ns) -68: Performance: 304.362 0.079 +68: Performance: 560.513 0.043 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65630,9 +65690,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.9 +68: Time: 0.003 0.001 189.6 68: (ns/day) (hour/ns) -68: Performance: 614.680 0.039 +68: Performance: 572.493 0.042 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65648,15 +65708,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 190.3 +68: Time: 0.003 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 541.147 0.044 +68: Performance: 526.897 0.046 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -20975625 +68: Setting the AWH bias MC random seed to -541330823 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65687,7 +65747,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -22192277 +68: Setting the AWH bias MC random seed to -540295425 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65771,9 +65831,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 192.8 +68: Time: 0.004 0.002 192.0 68: (ns/day) (hour/ns) -68: Performance: 675.356 0.036 +68: Performance: 784.389 0.031 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65789,9 +65849,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 190.3 +68: Time: 0.003 0.001 189.4 68: (ns/day) (hour/ns) -68: Performance: 570.290 0.042 +68: Performance: 553.452 0.043 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65807,14 +65867,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 190.3 +68: Time: 0.124 0.062 199.7 68: (ns/day) (hour/ns) -68: Performance: 550.463 0.044 +68: Performance: 12.503 1.920 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (35 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (73 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (96 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (135 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65911,9 +65971,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.2 +68: Time: 0.136 0.068 199.9 68: (ns/day) (hour/ns) -68: Performance: 147.390 0.163 +68: Performance: 21.576 1.112 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65929,9 +65989,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.3 +68: Time: 0.004 0.002 196.5 68: (ns/day) (hour/ns) -68: Performance: 358.918 0.067 +68: Performance: 352.784 0.068 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65947,14 +66007,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 190.5 +68: Time: 0.004 0.002 190.6 68: (ns/day) (hour/ns) -68: Performance: 359.869 0.067 +68: Performance: 335.303 0.072 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (47 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (47 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (116 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (116 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -65985,7 +66045,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 937258461 +68: Setting the LD random seed to -128025319 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66012,9 +66072,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.0 +68: Time: 0.001 0.001 187.8 68: (ns/day) (hour/ns) -68: Performance: 181.330 0.132 +68: Performance: 290.026 0.083 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (5 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 @@ -66045,7 +66105,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -59245322 +68: Setting the LD random seed to 2145249276 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66072,9 +66132,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.2 +68: Time: 0.002 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 229.287 0.105 +68: Performance: 206.312 0.116 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (5 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 @@ -66111,7 +66171,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -541075461 +68: Setting the LD random seed to -1092802 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66138,17 +66198,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 188.5 +68: Time: 0.001 0.001 188.6 68: (ns/day) (hour/ns) -68: Performance: 297.405 0.081 +68: Performance: 268.237 0.089 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (5 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (16 ms total) +68: [----------] 3 tests from Checking/InitialConstraintsTest (18 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (1772 ms total) +68: [==========] 76 tests from 13 test suites ran. (2233 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 1.79 sec +68/92 Test #68: MdrunIOTests .............................. Passed 2.25 sec test 69 Start 69: MdrunTestsOneRank @@ -66199,7 +66259,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -134248545 +69: Setting the LD random seed to -595592003 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66243,13 +66303,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 33 % of the run time was spent in pair search, +69: NOTE: 36 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.344 0.172 199.9 +69: Time: 0.192 0.096 199.8 69: (ns/day) (hour/ns) -69: Performance: 7.541 3.182 +69: Performance: 13.493 1.779 69: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: @@ -66274,15 +66334,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 32 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.170 0.085 199.8 +69: Time: 0.206 0.103 199.9 69: (ns/day) (hour/ns) -69: Performance: 15.199 1.579 -69: [ OK ] CompelTest.SwapCanRun (609 ms) -69: [----------] 1 test from CompelTest (610 ms total) +69: Performance: 12.568 1.910 +69: [ OK ] CompelTest.SwapCanRun (532 ms) +69: [----------] 1 test from CompelTest (532 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -66328,10 +66388,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 188.6 +69: Time: 0.001 0.000 187.5 69: (ns/day) (hour/ns) 69: Performance: 318.723 0.075 -69: Setting the LD random seed to -806404357 +69: Setting the LD random seed to -114043617 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66340,7 +66400,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -66380,14 +66440,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 13 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 187.5 +69: Time: 0.001 0.000 189.3 69: (ns/day) (hour/ns) -69: Performance: 322.696 0.074 -69: Setting the LD random seed to -1881473609 +69: Performance: 288.755 0.083 +69: Setting the LD random seed to 1274502652 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66396,7 +66456,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -66436,14 +66496,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 12 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 186.7 +69: Time: 0.001 0.000 189.1 69: (ns/day) (hour/ns) -69: Performance: 325.012 0.074 -69: Setting the LD random seed to -1711284225 +69: Performance: 309.205 0.078 +69: Setting the LD random seed to 1994584063 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66452,7 +66512,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -66496,10 +66556,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 187.8 +69: Time: 0.001 0.000 188.9 69: (ns/day) (hour/ns) -69: Performance: 243.377 0.099 -69: Setting the LD random seed to -2261313 +69: Performance: 264.131 0.091 +69: Setting the LD random seed to -50350467 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66508,7 +66568,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (10 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66549,10 +66609,10 @@ 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 189.0 +69: Time: 0.001 0.000 192.9 69: (ns/day) (hour/ns) -69: Performance: 212.047 0.113 -69: Setting the LD random seed to -12595202 +69: Performance: 175.067 0.137 +69: Setting the LD random seed to -84423345 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66561,7 +66621,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66601,14 +66661,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.6 +69: Time: 0.001 0.000 188.3 69: (ns/day) (hour/ns) -69: Performance: 549.073 0.044 -69: Setting the LD random seed to -33075217 +69: Performance: 274.536 0.087 +69: Setting the LD random seed to -4201353 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66617,8 +66677,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -69: [----------] 6 tests from BondedInteractionsTest (35 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms) +69: [----------] 6 tests from BondedInteractionsTest (40 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66653,26 +66713,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 30 % of the run time was spent in pair search, +69: NOTE: 24 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 162.5 +69: Time: 0.000 0.000 161.1 69: (ns/day) (hour/ns) -69: Performance: 1115.040 0.022 +69: Performance: 1137.795 0.021 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1119366203 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1876686847 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to 1059317691 +69: Setting gen_seed to 2029878461 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66700,7 +66760,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -168087562 +69: Setting the LD random seed to -1082134725 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66721,12 +66781,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.019 199.5 +69: Time: 0.060 0.030 197.7 69: (ns/day) (hour/ns) -69: Performance: 187.023 0.128 +69: Performance: 120.407 0.199 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1411 ms) -69: [----------] 2 tests from BoxDeformationTest (1418 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1389 ms) +69: [----------] 2 tests from BoxDeformationTest (1396 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -66775,7 +66835,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -10552435 +69: Setting the LD random seed to -3155467 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66814,16 +66874,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 13 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.218 0.109 199.9 +69: Time: 0.319 0.159 199.9 69: (ns/day) (hour/ns) -69: Performance: 17.450 1.375 +69: Performance: 11.919 2.014 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (407 ms) -69: [----------] 1 test from PositionRestraintCommTest (407 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (432 ms) +69: [----------] 1 test from PositionRestraintCommTest (432 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66861,7 +66918,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -33577251 +69: Setting the LD random seed to -536871281 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -66884,9 +66941,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 194.5 +69: Time: 0.011 0.005 198.2 69: (ns/day) (hour/ns) -69: Performance: 232.867 0.103 +69: Performance: 79.881 0.300 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66921,7 +66978,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1770471489 +69: Setting the LD random seed to -5277705 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -66944,9 +67001,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 193.9 +69: Time: 0.003 0.001 193.3 69: (ns/day) (hour/ns) -69: Performance: 242.205 0.099 +69: Performance: 321.494 0.075 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -66954,7 +67011,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23891 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23979 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -66990,7 +67047,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -79691985 +69: Setting the LD random seed to 2063417082 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67013,9 +67070,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.006 197.6 +69: Time: 0.003 0.002 194.2 69: (ns/day) (hour/ns) -69: Performance: 75.234 0.319 +69: Performance: 264.478 0.091 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67052,7 +67109,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -8501347 +69: Setting the LD random seed to -1696598020 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67075,17 +67132,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 193.9 +69: Time: 0.002 0.001 192.8 69: (ns/day) (hour/ns) -69: Performance: 277.692 0.086 +69: Performance: 334.862 0.072 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (30 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23922 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (25 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (24004 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -67116,7 +67173,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1131418625 +69: Setting the LD random seed to -1225425228 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67133,9 +67190,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 186.1 +69: Time: 0.001 0.001 188.7 69: (ns/day) (hour/ns) -69: Performance: 721.601 0.033 +69: Performance: 599.384 0.040 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67165,7 +67222,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1924872437 +69: Setting the LD random seed to -849347585 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67182,9 +67239,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.4 +69: Time: 0.001 0.001 189.3 69: (ns/day) (hour/ns) -69: Performance: 465.914 0.052 +69: Performance: 549.239 0.044 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 @@ -67271,9 +67328,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.5 +69: Time: 0.002 0.001 191.5 69: (ns/day) (hour/ns) -69: Performance: 779.329 0.031 +69: Performance: 872.290 0.028 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms) @@ -67352,9 +67409,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.7 +69: Time: 0.002 0.001 190.9 69: (ns/day) (hour/ns) -69: Performance: 787.609 0.030 +69: Performance: 910.522 0.026 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms) @@ -67434,9 +67491,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.3 +69: Time: 0.002 0.001 190.1 69: (ns/day) (hour/ns) -69: Performance: 758.839 0.032 +69: Performance: 643.546 0.037 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms) @@ -67516,9 +67573,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.1 +69: Time: 0.002 0.001 191.4 69: (ns/day) (hour/ns) -69: Performance: 772.865 0.031 +69: Performance: 847.801 0.028 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms) @@ -67597,9 +67654,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.0 +69: Time: 0.002 0.001 191.2 69: (ns/day) (hour/ns) -69: Performance: 752.710 0.032 +69: Performance: 820.088 0.029 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) @@ -67678,9 +67735,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.0 +69: Time: 0.002 0.001 191.8 69: (ns/day) (hour/ns) -69: Performance: 799.581 0.030 +69: Performance: 861.233 0.028 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms) @@ -67755,12 +67812,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.0 +69: Time: 0.002 0.001 191.6 69: (ns/day) (hour/ns) -69: Performance: 759.723 0.032 +69: Performance: 840.157 0.029 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (13 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (12 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67832,9 +67889,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.8 +69: Time: 0.002 0.001 191.4 69: (ns/day) (hour/ns) -69: Performance: 734.901 0.033 +69: Performance: 802.532 0.030 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (12 ms) @@ -67907,12 +67964,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.8 +69: Time: 0.002 0.001 191.7 69: (ns/day) (hour/ns) -69: Performance: 780.448 0.031 +69: Performance: 887.964 0.027 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (25 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (24 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -67982,12 +68039,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.7 +69: Time: 0.002 0.001 191.2 69: (ns/day) (hour/ns) -69: Performance: 741.248 0.032 +69: Performance: 897.246 0.027 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (25 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (24 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -68059,11 +68116,11 @@ 69: Core t (s) Wall t (s) (%) 69: Time: 0.002 0.001 190.8 69: (ns/day) (hour/ns) -69: Performance: 764.531 0.031 +69: Performance: 900.218 0.027 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (25 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (168 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (24 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (164 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -68109,7 +68166,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1664225825 +69: Setting gen_seed to -155879075 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68118,9 +68175,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 189.9 +69: Time: 0.001 0.001 190.7 69: (ns/day) (hour/ns) -69: Performance: 2211.930 0.011 +69: Performance: 2300.064 0.010 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 @@ -68165,7 +68222,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -277647908 +69: Setting gen_seed to -606560521 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68174,11 +68231,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 190.7 +69: Time: 0.001 0.001 190.0 69: (ns/day) (hour/ns) -69: Performance: 2019.499 0.012 +69: Performance: 2371.993 0.010 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (6 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -68222,7 +68279,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -268436481 +69: Setting gen_seed to -1280344067 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68231,11 +68288,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.3 +69: Time: 0.001 0.001 190.8 69: (ns/day) (hour/ns) -69: Performance: 1951.236 0.012 +69: Performance: 2250.856 0.011 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (6 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -68278,7 +68335,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -813949445 +69: Setting gen_seed to 1741665879 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68287,15 +68344,15 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.007 0.003 196.5 +69: Time: 0.001 0.001 189.4 69: (ns/day) (hour/ns) -69: Performance: 459.591 0.052 +69: Performance: 2647.314 0.009 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (7 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (26 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (20 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (26662 ms total) +69: [==========] 29 tests from 8 test suites ran. (26660 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 @@ -68350,7 +68407,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -138688563 +70: Setting the LD random seed to -22552 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68397,25 +68454,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 30.0%. -70: The balanceable part of the MD step is 22%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.7%. +70: Average load imbalance: 0.5%. +70: The balanceable part of the MD step is 26%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.1%. 70: -70: NOTE: 6.7 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 19 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in domain decomposition, +70: 24 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.669 0.167 399.8 +70: Time: 0.661 0.165 399.8 70: (ns/day) (hour/ns) -70: Performance: 7.742 3.100 +70: Performance: 7.837 3.062 70: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: @@ -68440,15 +68491,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.221 0.055 399.4 +70: Time: 0.373 0.093 399.7 70: (ns/day) (hour/ns) -70: Performance: 23.438 1.024 -70: [ OK ] CompelTest.SwapCanRun (565 ms) -70: [----------] 1 test from CompelTest (565 ms total) +70: Performance: 13.886 1.728 +70: [ OK ] CompelTest.SwapCanRun (594 ms) +70: [----------] 1 test from CompelTest (594 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -68490,15 +68541,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 15 % of the run time was spent in domain decomposition, -70: 8 % of the run time was spent in pair search, +70: NOTE: 46 % of the run time was spent in domain decomposition, +70: 35 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 377.9 +70: Time: 0.058 0.014 399.4 70: (ns/day) (hour/ns) -70: Performance: 233.723 0.103 -70: Setting the LD random seed to -276839467 +70: Performance: 5.962 4.026 +70: Setting the LD random seed to 2009052911 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68507,7 +68558,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (34 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -68547,15 +68598,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 14 % of the run time was spent in domain decomposition, -70: 8 % of the run time was spent in pair search, +70: NOTE: 45 % of the run time was spent in domain decomposition, +70: 34 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 378.8 +70: Time: 0.060 0.015 399.3 70: (ns/day) (hour/ns) -70: Performance: 239.516 0.100 -70: Setting the LD random seed to -2359297 +70: Performance: 5.704 4.207 +70: Setting the LD random seed to -1621762053 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68564,7 +68615,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (36 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -68604,15 +68655,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 14 % of the run time was spent in domain decomposition, -70: 8 % of the run time was spent in pair search, +70: NOTE: 53 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 377.5 +70: Time: 0.072 0.018 399.4 70: (ns/day) (hour/ns) -70: Performance: 242.562 0.099 -70: Setting the LD random seed to -35653707 +70: Performance: 4.774 5.027 +70: Setting the LD random seed to -673784345 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68621,7 +68672,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (32 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -68661,15 +68712,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 8 % of the run time was spent in pair search, +70: NOTE: 38 % of the run time was spent in domain decomposition, +70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 378.0 +70: Time: 0.063 0.016 399.4 70: (ns/day) (hour/ns) -70: Performance: 226.280 0.106 -70: Setting the LD random seed to 2137110517 +70: Performance: 5.468 4.389 +70: Setting the LD random seed to -1149895434 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68678,7 +68729,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (8 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (28 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -68718,15 +68769,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 12 % of the run time was spent in pair search, +70: NOTE: 18 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 369.7 +70: Time: 0.001 0.000 370.9 70: (ns/day) (hour/ns) -70: Performance: 347.115 0.069 -70: Setting the LD random seed to -33588866 +70: Performance: 373.596 0.064 +70: Setting the LD random seed to -328213 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68735,7 +68786,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (101 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (127 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -68775,15 +68826,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 27 % of the run time was spent in domain decomposition, -70: 26 % of the run time was spent in pair search, +70: NOTE: 91 % of the run time was spent in domain decomposition, +70: 1 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.090 0.022 399.5 +70: Time: 0.030 0.007 398.7 70: (ns/day) (hour/ns) -70: Performance: 3.841 6.248 -70: Setting the LD random seed to 1984821247 +70: Performance: 11.622 2.065 +70: Setting the LD random seed to -25471041 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68792,8 +68843,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (307 ms) -70: [----------] 6 tests from BondedInteractionsTest (439 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (295 ms) +70: [----------] 6 tests from BondedInteractionsTest (556 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -68828,27 +68879,27 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 42 % of the run time was spent in domain decomposition, -70: 17 % of the run time was spent in pair search, +70: NOTE: 79 % of the run time was spent in domain decomposition, +70: 1 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.015 390.2 +70: Time: 0.012 0.003 377.9 70: (ns/day) (hour/ns) -70: Performance: 11.641 2.062 +70: Performance: 54.704 0.439 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -333154313 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -180363557 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -83984945 +70: Setting gen_seed to -671748305 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (58 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (17 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -68876,7 +68927,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -144844338 +70: Setting the LD random seed to -1451279105 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68899,22 +68950,23 @@ 70: 70: Dynamic load balancing report: 70: DLB got disabled because it was unsuitable to use. -70: Average load imbalance: 21.1%. -70: The balanceable part of the MD step is 22%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.7%. -70: +70: Average load imbalance: 24.1%. +70: The balanceable part of the MD step is 24%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.7%. 70: -70: NOTE: 10 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: You can consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.038 0.260 399.9 +70: Time: 0.185 0.046 399.5 70: (ns/day) (hour/ns) -70: Performance: 13.979 1.717 +70: Performance: 78.462 0.306 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1790 ms) -70: [----------] 2 tests from BoxDeformationTest (1849 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1380 ms) +70: [----------] 2 tests from BoxDeformationTest (1397 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -68963,7 +69015,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to 1811387615 +70: Setting the LD random seed to 1876950015 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69002,19 +69054,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 12 % of the run time was spent communicating energies, +70: NOTE: 7 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.357 0.089 399.6 +70: Time: 0.592 0.148 399.8 70: (ns/day) (hour/ns) -70: Performance: 21.274 1.128 +70: Performance: 12.835 1.870 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (408 ms) -70: [----------] 1 test from PositionRestraintCommTest (408 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (437 ms) +70: [----------] 1 test from PositionRestraintCommTest (437 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -69052,7 +69101,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -43797525 +70: Setting the LD random seed to -269238329 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69074,14 +69123,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, +70: NOTE: 11 % of the run time was spent in domain decomposition, +70: 3 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 8 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.415 0.104 399.7 +70: Time: 0.318 0.080 399.6 70: (ns/day) (hour/ns) -70: Performance: 4.166 5.761 +70: Performance: 5.425 4.424 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69116,7 +69168,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 2112869369 +70: Setting the LD random seed to -805372002 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69138,14 +69190,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 9 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.415 0.104 399.7 +70: Time: 0.238 0.060 399.5 70: (ns/day) (hour/ns) -70: Performance: 4.160 5.770 +70: Performance: 7.253 3.309 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -69153,7 +69205,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (24547 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (24350 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -69189,7 +69241,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -201855107 +70: Setting the LD random seed to -1644953614 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69211,14 +69263,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.342 0.086 399.6 +70: Time: 0.282 0.071 399.6 70: (ns/day) (hour/ns) -70: Performance: 5.049 4.754 +70: Performance: 6.122 3.920 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69255,7 +69307,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -318915609 +70: Setting the LD random seed to -272630189 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69277,22 +69329,22 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in domain decomposition, -70: 11 % of the run time was spent in pair search, +70: NOTE: 54 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.283 0.071 399.6 +70: Time: 0.061 0.015 398.4 70: (ns/day) (hour/ns) -70: Performance: 6.110 3.928 +70: Performance: 28.377 0.846 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (527 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (25075 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (265 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (24616 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -69323,7 +69375,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -297992711 +70: Setting the LD random seed to -1145569628 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69339,14 +69391,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 3 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 36 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.176 0.044 399.3 +70: Time: 0.007 0.002 384.5 70: (ns/day) (hour/ns) -70: Performance: 9.809 2.447 +70: Performance: 241.399 0.099 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69376,7 +69431,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1077994245 +70: Setting the LD random seed to -1359226161 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69392,22 +69447,22 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 18 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 15 % of the run time was spent in domain decomposition, +70: 11 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.153 0.038 399.1 +70: Time: 0.184 0.046 399.4 70: (ns/day) (hour/ns) -70: Performance: 11.265 2.131 +70: Performance: 9.388 2.556 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (149 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (149 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (90 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (90 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -69488,31 +69543,22 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 27.8%. -70: The balanceable part of the MD step is 38%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 10.7%. +70: Average load imbalance: 1.1%. +70: The balanceable part of the MD step is 50%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.6%. 70: -70: NOTE: 10.7 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 27 % of the run time was spent in domain decomposition, -70: 6 % of the run time was spent in pair search, +70: NOTE: 20 % of the run time was spent in domain decomposition, +70: 11 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 5 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.282 0.071 398.6 +70: Time: 0.332 0.083 399.7 70: (ns/day) (hour/ns) -70: Performance: 10.983 2.185 +70: Performance: 9.355 2.565 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (95 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (201 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -69590,27 +69636,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 48.9%. -70: The balanceable part of the MD step is 35%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 17.2%. +70: Average load imbalance: 34.1%. +70: The balanceable part of the MD step is 41%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 13.9%. 70: -70: NOTE: 17.2 % of the available CPU time was lost due to load imbalance +70: NOTE: 13.9 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: +70: NOTE: 20 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: NOTE: 6 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.603 0.151 398.6 +70: Time: 0.257 0.065 397.2 70: (ns/day) (hour/ns) -70: Performance: 5.142 4.668 +70: Performance: 11.998 2.000 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (543 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (92 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -69689,31 +69739,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 19.9%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.1%. +70: Average load imbalance: 24.9%. +70: The balanceable part of the MD step is 43%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.6%. 70: -70: NOTE: 9.1 % of the available CPU time was lost due to load imbalance +70: NOTE: 10.6 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in domain decomposition, +70: 9 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: NOTE: 7 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.348 0.087 398.8 +70: Time: 0.302 0.076 398.1 70: (ns/day) (hour/ns) -70: Performance: 8.912 2.693 +70: Performance: 10.264 2.338 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (481 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (135 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -69792,31 +69842,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 18.7%. -70: The balanceable part of the MD step is 52%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.7%. +70: Average load imbalance: 20.5%. +70: The balanceable part of the MD step is 49%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.1%. 70: -70: NOTE: 9.7 % of the available CPU time was lost due to load imbalance +70: NOTE: 10.1 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 16 % of the run time was spent in domain decomposition, -70: 9 % of the run time was spent in pair search, +70: NOTE: 18 % of the run time was spent in domain decomposition, +70: 6 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 8 % of the run time was spent communicating energies, +70: NOTE: 7 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.305 0.076 399.7 +70: Time: 0.314 0.079 399.7 70: (ns/day) (hour/ns) -70: Performance: 10.192 2.355 +70: Performance: 9.897 2.425 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (111 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (99 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -69894,31 +69944,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 23.4%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 10.1%. +70: Average load imbalance: 20.8%. +70: The balanceable part of the MD step is 50%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.4%. 70: -70: NOTE: 10.1 % of the available CPU time was lost due to load imbalance +70: NOTE: 10.4 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, +70: NOTE: 15 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 10 % of the run time was spent communicating energies, +70: NOTE: 14 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.294 0.073 399.7 +70: Time: 0.331 0.083 398.7 70: (ns/day) (hour/ns) -70: Performance: 10.586 2.267 +70: Performance: 9.378 2.559 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (460 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (112 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -69993,16 +70043,20 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 6 % of the run time was spent communicating energies, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 3 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 8 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.299 0.075 398.4 +70: Time: 0.264 0.066 397.2 70: (ns/day) (hour/ns) -70: Performance: 10.377 2.313 +70: Performance: 11.693 2.052 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (105 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (98 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -70073,16 +70127,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 7 % of the run time was spent communicating energies, +70: NOTE: 17 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.329 0.083 399.1 +70: Time: 0.004 0.001 325.4 70: (ns/day) (hour/ns) -70: Performance: 9.423 2.547 +70: Performance: 607.015 0.040 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (106 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (21 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -70153,16 +70207,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent communicating energies, +70: NOTE: 29 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.262 0.066 397.2 +70: Time: 0.005 0.001 387.6 70: (ns/day) (hour/ns) -70: Performance: 11.796 2.035 +70: Performance: 619.937 0.039 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (99 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (18 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -70231,20 +70285,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 7 % of the run time was spent communicating energies, +70: NOTE: 9 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.240 0.060 398.3 +70: Time: 0.009 0.004 199.7 70: (ns/day) (hour/ns) -70: Performance: 12.898 1.861 +70: Performance: 182.216 0.132 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (106 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (29 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -70313,17 +70363,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in domain decomposition, -70: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 25 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.284 0.071 398.9 +70: Time: 0.004 0.001 386.3 70: (ns/day) (hour/ns) -70: Performance: 10.921 2.198 +70: Performance: 783.353 0.031 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (175 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (40 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -70392,14 +70441,17 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 26 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.375 0.094 399.7 +70: Time: 0.004 0.001 386.0 70: (ns/day) (hour/ns) -70: Performance: 8.283 2.897 +70: Performance: 812.934 0.030 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (178 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (2463 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (27 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (878 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -70445,7 +70497,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -148152737 +70: Setting gen_seed to 2147450495 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70456,27 +70508,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 41.4%. -70: The balanceable part of the MD step is 38%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 15.9%. +70: Average load imbalance: 0.5%. +70: The balanceable part of the MD step is 40%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.2%. 70: -70: NOTE: 15.9 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 7 % of the run time was spent in pair search, +70: NOTE: 15 % of the run time was spent in domain decomposition, +70: 6 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 24 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.265 0.066 399.5 +70: Time: 0.003 0.001 378.4 70: (ns/day) (hour/ns) -70: Performance: 23.435 1.024 +70: Performance: 2104.527 0.011 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (89 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -70519,7 +70568,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 1037913588 +70: Setting gen_seed to 2077835259 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70530,21 +70579,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.1%. -70: The balanceable part of the MD step is 53%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.1%. +70: Average load imbalance: 38.5%. +70: The balanceable part of the MD step is 44%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 17.0%. 70: +70: NOTE: 17.0 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in domain decomposition, +70: 8 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.287 0.072 399.5 +70: Time: 0.236 0.059 399.7 70: (ns/day) (hour/ns) -70: Performance: 21.659 1.108 +70: Performance: 26.311 0.912 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (92 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (65 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -70588,7 +70643,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -272204679 +70: Setting gen_seed to 2088762879 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70599,24 +70654,30 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 7.7%. -70: The balanceable part of the MD step is 33%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.5%. +70: Average load imbalance: 27.1%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 12.8%. 70: +70: NOTE: 12.8 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 1 % of the run time was spent in pair search, +70: NOTE: 19 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 27 % of the run time was spent communicating energies, +70: NOTE: 6 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.887 0.222 399.9 +70: Time: 0.285 0.071 399.7 70: (ns/day) (hour/ns) -70: Performance: 7.011 3.423 +70: Performance: 21.838 1.099 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (414 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (93 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -70659,7 +70720,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -278587 +70: Setting gen_seed to -470581267 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70670,29 +70731,38 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 36.2%. -70: The balanceable part of the MD step is 1%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.5%. +70: Average load imbalance: 27.2%. +70: The balanceable part of the MD step is 40%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.9%. 70: +70: NOTE: 10.9 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 38 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 6 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 10 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.065 0.016 398.4 +70: Time: 0.322 0.081 399.8 70: (ns/day) (hour/ns) -70: Performance: 94.601 0.254 +70: Performance: 19.313 1.243 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (32 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (629 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (96 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (272 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (31645 ms total) +70: [==========] 29 tests from 8 test suites ran. (28903 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 31.66 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 28.92 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -70734,7 +70804,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to 2080243327 +71: Setting the LD random seed to 1593704435 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70769,11 +70839,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.413 0.207 200.0 +71: Time: 0.014 0.007 198.8 71: (ns/day) (hour/ns) -71: Performance: 168.119 0.143 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (230 ms) -71: [----------] 1 test from DispersionCorrectionTest (230 ms total) +71: Performance: 5026.566 0.005 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (28 ms) +71: [----------] 1 test from DispersionCorrectionTest (28 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -70802,7 +70872,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -543834593 +71: Setting the LD random seed to -1074331794 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70831,11 +70901,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.109 0.054 199.8 +71: Time: 0.007 0.004 197.1 71: (ns/day) (hour/ns) -71: Performance: 34.884 0.688 -71: [ OK ] OriresTest.OriresCanRun (317 ms) -71: [----------] 1 test from OriresTest (317 ms total) +71: Performance: 534.280 0.045 +71: [ OK ] OriresTest.OriresCanRun (261 ms) +71: [----------] 1 test from OriresTest (261 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -70867,7 +70937,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 2038431739 +71: Setting the LD random seed to 2109701342 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -70888,13 +70958,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.012 0.006 198.3 +71: Time: 0.014 0.007 198.1 71: (ns/day) (hour/ns) -71: Performance: 748.470 0.032 +71: Performance: 665.060 0.036 71: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (41078 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (41412 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -70938,7 +71008,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 1021304767 +71: Setting the LD random seed to -277087617 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -70957,18 +71027,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.006 0.003 197.2 +71: Time: 0.006 0.003 197.1 71: (ns/day) (hour/ns) -71: Performance: 1564.200 0.015 +71: Performance: 1555.758 0.015 71: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (17042 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (58121 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16939 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (58351 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (58692 ms total) +71: [==========] 5 tests from 3 test suites ran. (58664 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 58.71 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 58.68 sec test 72 Start 72: Minimize1RankTests @@ -71039,7 +71109,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (270 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (246 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71104,7 +71174,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (246 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (216 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71169,7 +71239,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (65 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71241,7 +71311,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (51 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71322,7 +71392,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71410,8 +71480,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (656 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (589 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -71463,7 +71533,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71516,7 +71586,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (10 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71579,7 +71649,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71642,7 +71712,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (65 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71708,7 +71778,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (61 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (51 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71792,13 +71862,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (201 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (55 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (173 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (873 ms total) +72: [==========] 12 tests from 2 test suites ran. (781 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 0.89 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 0.80 sec test 73 Start 73: Minimize2RankTests @@ -71869,7 +71939,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (326 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (311 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71934,7 +72004,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (312 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (322 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71999,7 +72069,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (123 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (55 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72071,7 +72141,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (129 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (58 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72152,7 +72222,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (111 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (102 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72240,8 +72310,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (835 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1839 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (76 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (926 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -72293,7 +72363,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (40 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72346,7 +72416,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (35 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72444,7 +72514,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (145 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (52 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72510,7 +72580,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (623 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (62 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72555,13 +72625,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (55 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (903 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (52 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (182 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (2762 ms total) +73: [==========] 12 tests from 2 test suites ran. (1123 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 2.78 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 1.14 sec test 74 Start 74: MdrunNonIntegratorTests @@ -72582,9 +72652,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 0.117 0.1168 10.1910 5.3915 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (14 ms) -74: [----------] 1 test from NonbondedBenchTest (15 ms total) +74: Ewald all geom. 4xM 0.123 0.1232 9.6653 5.1134 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (19 ms) +74: [----------] 1 test from NonbondedBenchTest (20 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -72636,13 +72706,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 14 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.122 0.061 199.9 +74: Time: 0.003 0.002 195.0 74: (ns/day) (hour/ns) -74: Performance: 24.084 0.997 +74: Performance: 947.638 0.025 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72658,18 +72725,18 @@ 74: trr version: GMX_trn_file (single precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 62 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.046 0.023 199.7 +74: Time: 0.001 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 64.250 0.374 +74: Performance: 2057.647 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (95 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (10 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -72720,9 +72787,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.130 0.065 199.9 +74: Time: 0.002 0.001 196.0 74: (ns/day) (hour/ns) -74: Performance: 22.598 1.062 +74: Performance: 1355.764 0.018 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72737,18 +72804,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 190.1 +74: Time: 0.001 0.000 190.0 74: (ns/day) (hour/ns) -74: Performance: 5234.149 0.005 +74: Performance: 4576.964 0.005 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (72 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (7 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -72793,9 +72860,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.6 +74: Time: 0.002 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 1838.983 0.013 +74: Performance: 1787.752 0.013 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 74: @@ -72811,18 +72878,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 193.2 +74: Time: 0.001 0.001 194.2 74: (ns/day) (hour/ns) -74: Performance: 3506.314 0.007 +74: Performance: 1996.951 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (7 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (8 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -72869,9 +72936,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.6 +74: Time: 0.002 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1961.973 0.012 +74: Performance: 1760.673 0.014 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 74: @@ -72887,18 +72954,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.0 +74: Time: 0.001 0.000 190.6 74: (ns/day) (hour/ns) -74: Performance: 3504.320 0.007 +74: Performance: 3250.973 0.007 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (7 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (8 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -72958,9 +73025,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.0 +74: Time: 0.002 0.001 191.3 74: (ns/day) (hour/ns) -74: Performance: 1508.471 0.016 +74: Performance: 1550.615 0.015 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72975,18 +73042,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.0 +74: Time: 0.001 0.000 190.6 74: (ns/day) (hour/ns) -74: Performance: 3461.008 0.007 +74: Performance: 3027.319 0.008 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (221 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (244 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -73046,9 +73113,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 197.3 +74: Time: 0.002 0.001 195.4 74: (ns/day) (hour/ns) -74: Performance: 595.226 0.040 +74: Performance: 1148.722 0.021 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73063,15 +73130,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 17 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.1 +74: Time: 0.001 0.001 190.0 74: (ns/day) (hour/ns) -74: Performance: 1689.222 0.014 +74: Performance: 2778.797 0.009 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (227 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (239 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -73125,9 +73195,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.4 +74: Time: 0.002 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1671.803 0.014 +74: Performance: 1565.191 0.015 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 74: @@ -73143,18 +73213,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.6 +74: Time: 0.001 0.000 190.9 74: (ns/day) (hour/ns) -74: Performance: 3061.925 0.008 +74: Performance: 3045.276 0.008 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (222 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (241 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -73210,9 +73280,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.3 +74: Time: 0.002 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 1619.930 0.015 +74: Performance: 1458.129 0.016 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 74: @@ -73232,14 +73302,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.1 +74: Time: 0.001 0.000 190.6 74: (ns/day) (hour/ns) -74: Performance: 3296.198 0.007 +74: Performance: 3080.297 0.008 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (234 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (245 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -73324,9 +73394,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 194.1 +74: Time: 0.003 0.002 193.5 74: (ns/day) (hour/ns) -74: Performance: 979.271 0.025 +74: Performance: 908.642 0.026 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73347,14 +73417,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.0 +74: Time: 0.001 0.001 192.1 74: (ns/day) (hour/ns) -74: Performance: 2335.327 0.010 +74: Performance: 2183.059 0.011 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (16 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (15 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -73439,9 +73509,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.003 196.5 +74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 543.934 0.044 +74: Performance: 824.270 0.029 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73462,9 +73532,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.3 +74: Time: 0.001 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 2403.665 0.010 +74: Performance: 2223.238 0.011 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -73547,9 +73617,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 194.3 +74: Time: 0.015 0.008 198.2 74: (ns/day) (hour/ns) -74: Performance: 1011.094 0.024 +74: Performance: 194.316 0.124 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 74: @@ -73571,14 +73641,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.1 +74: Time: 0.001 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 2252.502 0.011 +74: Performance: 2088.337 0.011 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (69 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (71 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -73658,9 +73728,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.010 0.005 197.6 +74: Time: 0.004 0.002 195.5 74: (ns/day) (hour/ns) -74: Performance: 297.628 0.081 +74: Performance: 743.225 0.032 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 74: @@ -73678,19 +73748,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.0 +74: Time: 0.001 0.001 192.1 74: (ns/day) (hour/ns) -74: Performance: 2750.265 0.009 +74: Performance: 2054.901 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (40 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1230 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (39 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1147 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -73759,9 +73829,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.3 +74: Time: 0.003 0.002 192.8 74: (ns/day) (hour/ns) -74: Performance: 1099.713 0.022 +74: Performance: 973.545 0.025 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73780,14 +73850,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.1 +74: Time: 0.001 0.001 190.6 74: (ns/day) (hour/ns) -74: Performance: 2037.233 0.012 +74: Performance: 1945.860 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -73854,9 +73924,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.4 +74: Time: 0.002 0.001 192.4 74: (ns/day) (hour/ns) -74: Performance: 1090.371 0.022 +74: Performance: 1153.453 0.021 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73871,13 +73941,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.6 +74: Time: 0.001 0.001 190.3 74: (ns/day) (hour/ns) -74: Performance: 1899.073 0.013 +74: Performance: 1944.018 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -73949,9 +74019,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.3 +74: Time: 0.003 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1081.565 0.022 +74: Performance: 1024.716 0.023 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73966,18 +74036,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.0 +74: Time: 0.001 0.001 191.3 74: (ns/day) (hour/ns) -74: Performance: 2077.772 0.012 +74: Performance: 1923.983 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (13 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -74044,9 +74114,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.4 +74: Time: 0.003 0.001 193.0 74: (ns/day) (hour/ns) -74: Performance: 1113.025 0.022 +74: Performance: 1011.426 0.024 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74065,14 +74135,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.9 +74: Time: 0.002 0.001 190.3 74: (ns/day) (hour/ns) -74: Performance: 1991.142 0.012 +74: Performance: 1749.672 0.014 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -74139,9 +74209,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.005 196.8 +74: Time: 0.003 0.002 192.8 74: (ns/day) (hour/ns) -74: Performance: 307.876 0.078 +74: Performance: 974.623 0.025 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74156,18 +74226,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.7 +74: Time: 0.002 0.001 190.7 74: (ns/day) (hour/ns) -74: Performance: 2008.671 0.012 +74: Performance: 1763.697 0.014 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (17 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -74234,9 +74304,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.7 +74: Time: 0.003 0.002 193.0 74: (ns/day) (hour/ns) -74: Performance: 830.157 0.029 +74: Performance: 952.620 0.025 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74255,14 +74325,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.5 +74: Time: 0.001 0.001 190.1 74: (ns/day) (hour/ns) -74: Performance: 2042.637 0.012 +74: Performance: 1898.488 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -74329,9 +74399,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.1 +74: Time: 0.003 0.002 192.3 74: (ns/day) (hour/ns) -74: Performance: 1045.409 0.023 +74: Performance: 958.400 0.025 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74346,13 +74416,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.2 +74: Time: 0.001 0.001 191.1 74: (ns/day) (hour/ns) -74: Performance: 1997.598 0.012 +74: Performance: 2539.404 0.009 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -74424,9 +74494,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.4 +74: Time: 0.003 0.002 192.5 74: (ns/day) (hour/ns) -74: Performance: 1071.594 0.022 +74: Performance: 960.342 0.025 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74445,14 +74515,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.5 +74: Time: 0.002 0.001 189.7 74: (ns/day) (hour/ns) -74: Performance: 1961.348 0.012 +74: Performance: 1799.764 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (18 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -74519,9 +74589,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.004 196.8 +74: Time: 0.003 0.002 192.8 74: (ns/day) (hour/ns) -74: Performance: 330.646 0.073 +74: Performance: 978.027 0.025 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74536,18 +74606,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.0 +74: Time: 0.002 0.001 190.6 74: (ns/day) (hour/ns) -74: Performance: 2059.710 0.012 +74: Performance: 1794.522 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (17 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -74614,9 +74684,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 192.9 +74: Time: 0.018 0.009 198.2 74: (ns/day) (hour/ns) -74: Performance: 1115.645 0.022 +74: Performance: 160.943 0.149 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74631,18 +74701,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.5 +74: Time: 0.001 0.001 190.7 74: (ns/day) (hour/ns) -74: Performance: 2524.833 0.010 +74: Performance: 1904.357 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -74709,9 +74779,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.3 +74: Time: 0.003 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1100.303 0.022 +74: Performance: 1015.427 0.024 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74730,14 +74800,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.0 +74: Time: 0.001 0.001 190.8 74: (ns/day) (hour/ns) -74: Performance: 2063.850 0.012 +74: Performance: 1928.802 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -74804,9 +74874,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.6 +74: Time: 0.004 0.002 196.2 74: (ns/day) (hour/ns) -74: Performance: 807.206 0.030 +74: Performance: 754.882 0.032 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74821,18 +74891,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.9 +74: Time: 0.001 0.001 190.3 74: (ns/day) (hour/ns) -74: Performance: 2070.788 0.012 +74: Performance: 2420.666 0.010 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -74899,9 +74969,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.005 198.4 +74: Time: 0.004 0.002 196.5 74: (ns/day) (hour/ns) -74: Performance: 319.931 0.075 +74: Performance: 747.010 0.032 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74920,14 +74990,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.7 +74: Time: 0.001 0.001 190.7 74: (ns/day) (hour/ns) -74: Performance: 2065.927 0.012 +74: Performance: 1923.382 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (17 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -74994,9 +75064,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.9 +74: Time: 0.010 0.005 198.5 74: (ns/day) (hour/ns) -74: Performance: 817.597 0.029 +74: Performance: 304.152 0.079 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75011,18 +75081,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.3 +74: Time: 0.001 0.001 190.3 74: (ns/day) (hour/ns) -74: Performance: 2025.845 0.012 +74: Performance: 1870.247 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (18 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -75089,9 +75159,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.4 +74: Time: 0.004 0.002 196.5 74: (ns/day) (hour/ns) -74: Performance: 807.629 0.030 +74: Performance: 728.375 0.033 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75106,15 +75176,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 16 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.007 0.004 197.5 +74: Time: 0.002 0.001 190.6 74: (ns/day) (hour/ns) -74: Performance: 401.708 0.060 +74: Performance: 1856.719 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (17 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -75181,9 +75254,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.2 +74: Time: 0.004 0.002 196.6 74: (ns/day) (hour/ns) -74: Performance: 790.326 0.030 +74: Performance: 745.293 0.032 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75198,18 +75271,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.3 +74: Time: 0.002 0.001 191.0 74: (ns/day) (hour/ns) -74: Performance: 2020.529 0.012 +74: Performance: 1830.242 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -75276,9 +75349,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.8 +74: Time: 0.004 0.002 196.5 74: (ns/day) (hour/ns) -74: Performance: 811.138 0.030 +74: Performance: 741.615 0.032 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75293,18 +75366,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.5 +74: Time: 0.002 0.001 190.1 74: (ns/day) (hour/ns) -74: Performance: 2038.582 0.012 +74: Performance: 1594.769 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -75371,9 +75444,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.8 +74: Time: 0.004 0.002 196.2 74: (ns/day) (hour/ns) -74: Performance: 813.709 0.029 +74: Performance: 748.099 0.032 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75388,18 +75461,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.2 +74: Time: 0.001 0.001 190.4 74: (ns/day) (hour/ns) -74: Performance: 2023.183 0.012 +74: Performance: 1953.264 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -75466,9 +75539,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.9 +74: Time: 0.004 0.002 196.5 74: (ns/day) (hour/ns) -74: Performance: 812.315 0.030 +74: Performance: 753.589 0.032 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75483,18 +75556,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.4 +74: Time: 0.001 0.001 190.7 74: (ns/day) (hour/ns) -74: Performance: 1954.503 0.012 +74: Performance: 2565.845 0.009 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (15 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (14 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -75561,9 +75634,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 197.0 +74: Time: 0.004 0.002 196.5 74: (ns/day) (hour/ns) -74: Performance: 753.221 0.032 +74: Performance: 756.830 0.032 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75582,14 +75655,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.6 +74: Time: 0.001 0.001 189.8 74: (ns/day) (hour/ns) -74: Performance: 2006.708 0.012 +74: Performance: 1869.112 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -75656,9 +75729,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 196.8 +74: Time: 0.004 0.002 196.6 74: (ns/day) (hour/ns) -74: Performance: 825.817 0.029 +74: Performance: 709.501 0.034 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75677,14 +75750,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.3 +74: Time: 0.002 0.001 191.1 74: (ns/day) (hour/ns) -74: Performance: 2050.114 0.012 +74: Performance: 1859.521 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -75751,9 +75824,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.7 +74: Time: 0.004 0.002 196.3 74: (ns/day) (hour/ns) -74: Performance: 822.399 0.029 +74: Performance: 722.481 0.033 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75768,18 +75841,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.5 +74: Time: 0.002 0.001 190.7 74: (ns/day) (hour/ns) -74: Performance: 2050.797 0.012 +74: Performance: 1816.748 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -75841,9 +75914,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.4 +74: Time: 0.004 0.002 194.3 74: (ns/day) (hour/ns) -74: Performance: 958.251 0.025 +74: Performance: 809.539 0.030 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -75863,14 +75936,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.9 +74: Time: 0.002 0.001 190.2 74: (ns/day) (hour/ns) -74: Performance: 1975.816 0.012 +74: Performance: 1823.200 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -75932,9 +76005,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.9 +74: Time: 0.003 0.002 193.8 74: (ns/day) (hour/ns) -74: Performance: 1000.584 0.024 +74: Performance: 925.848 0.026 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -75950,18 +76023,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.9 +74: Time: 0.001 0.001 190.5 74: (ns/day) (hour/ns) -74: Performance: 1942.792 0.012 +74: Performance: 1871.952 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -76023,9 +76096,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.8 +74: Time: 0.006 0.003 196.4 74: (ns/day) (hour/ns) -74: Performance: 863.675 0.028 +74: Performance: 503.975 0.048 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76041,18 +76114,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 190.9 +74: Time: 0.001 0.001 190.1 74: (ns/day) (hour/ns) -74: Performance: 2224.844 0.011 +74: Performance: 2369.459 0.010 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -76114,9 +76187,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.6 +74: Time: 0.003 0.002 193.9 74: (ns/day) (hour/ns) -74: Performance: 987.275 0.024 +74: Performance: 880.714 0.027 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76132,18 +76205,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.3 +74: Time: 0.002 0.001 189.8 74: (ns/day) (hour/ns) -74: Performance: 2467.198 0.010 +74: Performance: 1748.182 0.014 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (25 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -76205,9 +76278,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.9 +74: Time: 0.003 0.002 194.0 74: (ns/day) (hour/ns) -74: Performance: 943.285 0.025 +74: Performance: 895.826 0.027 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76223,18 +76296,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.3 +74: Time: 0.001 0.001 189.3 74: (ns/day) (hour/ns) -74: Performance: 1646.777 0.015 +74: Performance: 2353.168 0.010 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (21 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -76296,9 +76369,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.2 +74: Time: 0.003 0.002 193.9 74: (ns/day) (hour/ns) -74: Performance: 913.086 0.026 +74: Performance: 907.438 0.026 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76314,18 +76387,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.4 +74: Time: 0.002 0.001 189.8 74: (ns/day) (hour/ns) -74: Performance: 1926.390 0.012 +74: Performance: 1771.304 0.014 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (23 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -76387,9 +76460,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.006 198.1 +74: Time: 0.003 0.002 193.9 74: (ns/day) (hour/ns) -74: Performance: 254.981 0.094 +74: Performance: 895.565 0.027 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76409,14 +76482,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.2 +74: Time: 0.002 0.001 190.1 74: (ns/day) (hour/ns) -74: Performance: 1899.659 0.013 +74: Performance: 1756.156 0.014 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -76478,9 +76551,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.4 +74: Time: 0.003 0.002 191.2 74: (ns/day) (hour/ns) -74: Performance: 912.681 0.026 +74: Performance: 890.002 0.027 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76496,18 +76569,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 190.8 +74: Time: 0.002 0.001 190.0 74: (ns/day) (hour/ns) -74: Performance: 1847.809 0.013 +74: Performance: 1824.820 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -76569,9 +76642,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.007 0.004 196.3 +74: Time: 0.003 0.001 192.7 74: (ns/day) (hour/ns) -74: Performance: 389.640 0.062 +74: Performance: 1005.155 0.024 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76587,18 +76660,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 190.9 +74: Time: 0.002 0.001 189.9 74: (ns/day) (hour/ns) -74: Performance: 1834.056 0.013 +74: Performance: 1833.510 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (28 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -76660,9 +76733,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.3 +74: Time: 0.003 0.002 193.7 74: (ns/day) (hour/ns) -74: Performance: 938.257 0.026 +74: Performance: 939.975 0.026 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76682,14 +76755,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.2 +74: Time: 0.002 0.001 190.1 74: (ns/day) (hour/ns) -74: Performance: 1919.188 0.013 +74: Performance: 1817.284 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -76751,9 +76824,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.3 +74: Time: 0.003 0.002 193.6 74: (ns/day) (hour/ns) -74: Performance: 967.734 0.025 +74: Performance: 913.086 0.026 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76769,24 +76842,24 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 190.1 +74: Time: 0.001 0.001 190.7 74: (ns/day) (hour/ns) -74: Performance: 2407.422 0.010 +74: Performance: 1873.090 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (21 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (604 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (24 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (633 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 46 tests from 3 test suites ran. (1865 ms total) +74: [==========] 46 tests from 3 test suites ran. (1816 ms total) 74: [ PASSED ] 46 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 1.88 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 1.83 sec test 75 Start 75: MdrunTpiTests @@ -76823,7 +76896,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (235 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (243 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -76851,7 +76924,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (224 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (227 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -76879,13 +76952,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (235 ms) -75: [----------] 3 tests from Simple/TpiTest (696 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (231 ms) +75: [----------] 3 tests from Simple/TpiTest (703 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (704 ms total) +75: [==========] 3 tests from 1 test suite ran. (710 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.72 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.73 sec test 76 Start 76: MdrunMpiTests @@ -76932,16 +77005,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 46 % of the run time was spent in domain decomposition, -76: 15 % of the run time was spent in pair search, +76: NOTE: 57 % of the run time was spent in domain decomposition, +76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.062 0.016 399.3 +76: Time: 0.069 0.017 399.5 76: (ns/day) (hour/ns) -76: Performance: 5.573 4.306 +76: Performance: 5.020 4.781 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1611022433 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2135900091 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -76952,7 +77025,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (25 ms) +76: [ OK ] MimicTest.OneQuantumMol (33 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -76990,16 +77063,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 17 % of the run time was spent in domain decomposition, -76: 9 % of the run time was spent in pair search, +76: NOTE: 49 % of the run time was spent in domain decomposition, +76: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 379.6 +76: Time: 0.061 0.015 399.4 76: (ns/day) (hour/ns) -76: Performance: 249.578 0.096 +76: Performance: 5.679 4.226 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1080967362 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -18878477 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77010,7 +77083,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (5 ms) +76: [ OK ] MimicTest.AllQuantumMol (34 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -77048,16 +77121,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 93 % of the run time was spent in domain decomposition, -76: 0 % of the run time was spent in pair search, +76: NOTE: 42 % of the run time was spent in domain decomposition, +76: 37 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.606 0.151 399.9 +76: Time: 0.071 0.018 399.4 76: (ns/day) (hour/ns) -76: Performance: 0.570 42.078 +76: Performance: 4.893 4.905 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1331687139 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -269484038 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77068,7 +77141,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (509 ms) +76: [ OK ] MimicTest.TwoQuantumMol (36 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -77106,12 +77179,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: +76: NOTE: 44 % of the run time was spent in domain decomposition, +76: 13 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.011 0.003 396.2 +76: Time: 0.075 0.019 399.4 76: (ns/day) (hour/ns) -76: Performance: 30.988 0.774 +76: Performance: 4.611 5.205 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1072679550 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -813703303 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -77130,8 +77207,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (14 ms) -76: [----------] 4 tests from MimicTest (555 ms total) +76: [ OK ] MimicTest.BondCuts (42 ms) +76: [----------] 4 tests from MimicTest (147 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -77174,7 +77251,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -268451865 +76: Setting the LD random seed to -823165017 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77185,7 +77262,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -67117603 +76: Setting the LD random seed to 1995423167 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77204,7 +77281,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -306185260 +76: Setting the LD random seed to -1174570049 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77221,7 +77298,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -102252809 +76: Setting the LD random seed to -1209423465 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77265,19 +77342,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 2.5%. -76: The balanceable part of the MD step is 44%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.1%. +76: Average load imbalance: 0.3%. +76: The balanceable part of the MD step is 63%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.2%. 76: 76: -76: NOTE: 33 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options +76: NOTE: 18 % of the run time was spent in domain decomposition, +76: 12 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.007 0.002 393.9 +76: Time: 0.480 0.120 399.4 76: (ns/day) (hour/ns) -76: Performance: 953.593 0.025 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) +76: Performance: 15.100 1.589 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (162 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77308,15 +77386,11 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 30 % of the run time was spent in domain decomposition, -76: 8 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.125 0.031 398.5 +76: Time: 0.409 0.102 399.1 76: (ns/day) (hour/ns) -76: Performance: 57.808 0.415 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (45 ms) +76: Performance: 17.707 1.355 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (115 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77348,23 +77422,17 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 31.1%. -76: The balanceable part of the MD step is 23%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 7.1%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 5.9%. +76: The balanceable part of the MD step is 27%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.6%. 76: -76: NOTE: 7.1 % of the available CPU time was lost due to load imbalance -76: in the domain decomposition. -76: You can consider manually changing the decomposition (option -dd); -76: e.g. by using fewer domains along the box dimension in which there is -76: considerable inhomogeneity in the simulated system. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.988 0.248 398.8 +76: Time: 1.014 0.254 399.7 76: (ns/day) (hour/ns) -76: Performance: 7.322 3.278 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10184 ms) +76: Performance: 7.153 3.355 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10201 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -77382,10 +77450,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.366 0.092 399.7 +76: Time: 0.435 0.109 399.8 76: (ns/day) (hour/ns) -76: Performance: 19.797 1.212 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5359 ms) +76: Performance: 16.681 1.439 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5494 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77409,18 +77477,11 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 28 % of the run time was spent in domain decomposition, -76: 21 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: -76: NOTE: 9 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.103 0.026 399.2 +76: Time: 0.746 0.187 399.5 76: (ns/day) (hour/ns) -76: Performance: 70.319 0.341 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (59 ms) +76: Performance: 9.713 2.471 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (218 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -77439,20 +77500,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.069 0.017 398.5 +76: Time: 0.066 0.017 398.5 76: (ns/day) (hour/ns) -76: Performance: 105.013 0.229 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (34 ms) +76: Performance: 109.192 0.220 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (42 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (15690 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (16236 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (16271 ms total) +76: [==========] 16 tests from 2 test suites ran. (16409 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -77461,7 +77522,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 16.28 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 16.42 sec test 77 Start 77: MdrunMultiSimTests @@ -77478,12 +77539,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (8 ms total) +77: [==========] 2 tests from 1 test suite ran. (7 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.03 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.02 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -77503,7 +77564,7 @@ 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.02 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.03 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -77563,7 +77624,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -537019523 +80: Setting the LD random seed to -1612750978 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77588,7 +77649,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -8692357 +80: Setting the LD random seed to -1091833941 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77631,16 +77692,12 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 12 % of the run time was spent in domain decomposition, -80: 4 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.105 0.053 199.8 +80: Time: 0.038 0.019 199.6 80: (ns/day) (hour/ns) -80: Performance: 34.388 0.698 +80: Performance: 95.987 0.250 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (10050 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9719 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -77660,7 +77717,7 @@ 80: Core t (s) Wall t (s) (%) 80: Time: 0.013 0.006 198.9 80: (ns/day) (hour/ns) -80: Performance: 279.559 0.086 +80: Performance: 285.238 0.084 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (10 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -77702,11 +77759,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 191.4 +80: Time: 0.002 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 68.608 0.350 +80: Performance: 69.690 0.344 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (30874 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (30796 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -77803,11 +77860,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 199.3 +80: Time: 0.013 0.006 198.8 80: (ns/day) (hour/ns) -80: Performance: 168.288 0.143 +80: Performance: 286.268 0.084 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (15 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (11 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -77824,10 +77881,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (40954 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (40540 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (40969 ms total) +80: [==========] 19 tests from 1 test suite ran. (40555 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -77845,7 +77902,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 40.98 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 40.57 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -77892,7 +77949,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -67258769 +81: Setting the LD random seed to 1857730798 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -77917,7 +77974,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -885002 +81: Setting the LD random seed to -1229035905 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -77963,12 +78020,12 @@ 81: 81: Dynamic load balancing report: 81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 27.6%. -81: The balanceable part of the MD step is 22%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 6.0%. +81: Average load imbalance: 31.3%. +81: The balanceable part of the MD step is 29%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 9.2%. 81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: -81: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +81: NOTE: 9.2 % of the available CPU time was lost due to load imbalance 81: in the domain decomposition. 81: You can consider manually changing the decomposition (option -dd); 81: e.g. by using fewer domains along the box dimension in which there is @@ -77978,11 +78035,11 @@ 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.053 0.263 399.9 +81: Time: 0.507 0.127 399.8 81: (ns/day) (hour/ns) -81: Performance: 6.890 3.483 +81: Performance: 14.317 1.676 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (10141 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (10091 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -78002,18 +78059,26 @@ 81: 81: Dynamic load balancing report: 81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 9.9%. -81: The balanceable part of the MD step is 28%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 2.8%. +81: Average load imbalance: 29.1%. +81: The balanceable part of the MD step is 21%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 6.0%. 81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: +81: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +81: in the domain decomposition. +81: You can consider manually changing the decomposition (option -dd); +81: e.g. by using fewer domains along the box dimension in which there is +81: considerable inhomogeneity in the simulated system. +81: +81: NOTE: 11 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.627 0.157 399.9 +81: Time: 0.361 0.090 399.8 81: (ns/day) (hour/ns) -81: Performance: 11.567 2.075 +81: Performance: 20.108 1.194 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (184 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (116 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78055,16 +78120,16 @@ 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: -81: NOTE: 24 % of the run time was spent in domain decomposition, -81: 13 % of the run time was spent in pair search, +81: NOTE: 28 % of the run time was spent in domain decomposition, +81: 8 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.123 0.031 397.6 +81: Time: 0.099 0.025 398.5 81: (ns/day) (hour/ns) -81: Performance: 2.786 8.614 +81: Performance: 3.488 6.882 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (30099 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (30753 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78100,11 +78165,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.401 0.100 399.8 +81: Time: 0.065 0.016 398.6 81: (ns/day) (hour/ns) -81: Performance: 18.080 1.327 +81: Performance: 111.170 0.216 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5419 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5611 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -78122,11 +78187,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.574 0.144 399.6 +81: Time: 0.352 0.088 399.8 81: (ns/day) (hour/ns) -81: Performance: 12.638 1.899 +81: Performance: 20.592 1.165 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (163 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (103 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78166,11 +78231,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.006 378.7 +81: Time: 0.006 0.002 333.6 81: (ns/day) (hour/ns) -81: Performance: 13.408 1.790 +81: Performance: 49.368 0.486 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (19518 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (19821 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78205,22 +78270,27 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 7.4%. -81: The balanceable part of the MD step is 3%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: DLB was turned on during the run due to measured imbalance. +81: Average load imbalance: 32.3%. +81: The balanceable part of the MD step is 22%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 7.2%. +81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: +81: NOTE: 7.2 % of the available CPU time was lost due to load imbalance +81: in the domain decomposition. +81: You can consider manually changing the decomposition (option -dd); +81: e.g. by using fewer domains along the box dimension in which there is +81: considerable inhomogeneity in the simulated system. 81: -81: NOTE: 35 % of the run time was spent in domain decomposition, -81: 4 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) +81: NOTE: 7 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.068 0.017 398.9 +81: Time: 0.943 0.236 399.9 81: (ns/day) (hour/ns) -81: Performance: 105.905 0.227 +81: Performance: 7.692 3.120 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (302 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (261 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78239,10 +78309,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (65832 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (66760 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (65845 ms total) +81: [==========] 19 tests from 1 test suite ran. (66773 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78257,7 +78327,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 65.86 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 66.79 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -78314,9 +78384,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.002 98.1 +82: Time: 0.002 0.002 98.5 82: (ns/day) (hour/ns) -82: Performance: 908.374 0.026 +82: Performance: 755.438 0.032 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78365,7 +78435,7 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.001 0.001 97.1 82: (ns/day) (hour/ns) -82: Performance: 1515.148 0.016 +82: Performance: 1412.656 0.017 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78427,9 +78497,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.5 +82: Time: 0.001 0.001 96.7 82: (ns/day) (hour/ns) -82: Performance: 2711.529 0.009 +82: Performance: 1598.493 0.015 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78487,9 +78557,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 96.5 +82: Time: 0.001 0.001 97.4 82: (ns/day) (hour/ns) -82: Performance: 1571.179 0.015 +82: Performance: 1204.182 0.020 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78547,9 +78617,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.4 +82: Time: 0.001 0.001 96.8 82: (ns/day) (hour/ns) -82: Performance: 2646.303 0.009 +82: Performance: 1566.385 0.015 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78607,16 +78677,16 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.3 +82: Time: 0.001 0.001 95.1 82: (ns/day) (hour/ns) -82: Performance: 2631.608 0.009 +82: Performance: 2574.423 0.009 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (37 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (37 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (35 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (35 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (44 ms total) +82: [==========] 1 test from 1 test suite ran. (46 ms total) 82: [ PASSED ] 1 test. 82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.06 sec test 83 @@ -78680,18 +78750,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.1%. -83: The balanceable part of the MD step is 51%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.1%. +83: Average load imbalance: 1.2%. +83: The balanceable part of the MD step is 46%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: 83: NOTE: 36 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.004 0.002 195.5 +83: Time: 0.004 0.002 195.8 83: (ns/day) (hour/ns) -83: Performance: 755.716 0.032 +83: Performance: 641.795 0.037 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78743,18 +78813,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.2%. -83: The balanceable part of the MD step is 49%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: Average load imbalance: 2.2%. +83: The balanceable part of the MD step is 50%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.1%. 83: 83: -83: NOTE: 25 % of the run time was spent communicating energies, +83: NOTE: 26 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 191.9 +83: Time: 0.002 0.001 191.8 83: (ns/day) (hour/ns) -83: Performance: 1788.790 0.013 +83: Performance: 1874.230 0.013 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78821,22 +78891,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.9%. -83: The balanceable part of the MD step is 40%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. -83: +83: Average load imbalance: 1.2%. +83: The balanceable part of the MD step is 39%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: -83: NOTE: 15 % of the run time was spent in domain decomposition, -83: 4 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 28 % of the run time was spent communicating energies, +83: NOTE: 34 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 191.6 +83: Time: 0.003 0.002 195.1 83: (ns/day) (hour/ns) -83: Performance: 1605.157 0.015 +83: Performance: 839.890 0.029 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78899,18 +78965,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.0%. -83: The balanceable part of the MD step is 42%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.3%. +83: Average load imbalance: 1.3%. +83: The balanceable part of the MD step is 41%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: -83: NOTE: 36 % of the run time was spent communicating energies, +83: NOTE: 38 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 193.4 +83: Time: 0.003 0.001 194.2 83: (ns/day) (hour/ns) -83: Performance: 1215.707 0.020 +83: Performance: 980.986 0.024 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -78973,22 +79039,22 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.0%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. +83: Average load imbalance: 1.3%. +83: The balanceable part of the MD step is 42%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: -83: NOTE: 10 % of the run time was spent in domain decomposition, -83: 3 % of the run time was spent in pair search, +83: NOTE: 16 % of the run time was spent in domain decomposition, +83: 4 % of the run time was spent in pair search, 83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 35 % of the run time was spent communicating energies, +83: NOTE: 27 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 193.4 +83: Time: 0.002 0.001 191.1 83: (ns/day) (hour/ns) -83: Performance: 1249.360 0.019 +83: Performance: 1737.826 0.014 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79051,27 +79117,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.6%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: Average load imbalance: 1.0%. +83: The balanceable part of the MD step is 11%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: -83: NOTE: 35 % of the run time was spent communicating energies, +83: NOTE: 22 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 193.1 +83: Time: 0.005 0.003 197.0 83: (ns/day) (hour/ns) -83: Performance: 1248.600 0.019 +83: Performance: 531.406 0.045 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (92 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (92 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (275 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (275 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (100 ms total) +83: [==========] 1 test from 1 test suite ran. (282 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.11 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.29 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -79128,9 +79194,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.002 0.002 98.3 84: (ns/day) (hour/ns) -84: Performance: 986.326 0.024 +84: Performance: 902.916 0.027 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79177,9 +79243,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 1468.206 0.016 +84: Performance: 2559.449 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79236,9 +79302,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1674.529 0.014 +84: Performance: 2434.055 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79296,9 +79362,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.000 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 1545.946 0.016 +84: Performance: 2819.494 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79356,9 +79422,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.2 +84: Time: 0.002 0.002 98.2 84: (ns/day) (hour/ns) -84: Performance: 2911.434 0.008 +84: Performance: 920.178 0.026 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79416,12 +79482,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 1635.845 0.015 +84: Performance: 2296.159 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (38 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (30 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -79477,9 +79543,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1380.680 0.017 +84: Performance: 1799.239 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79534,9 +79600,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1315.523 0.018 +84: Performance: 2076.371 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79593,9 +79659,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2758.887 0.009 +84: Performance: 2320.374 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79653,9 +79719,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1561.621 0.015 +84: Performance: 2150.294 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -79713,9 +79779,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 1625.058 0.015 +84: Performance: 2128.012 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -79775,10 +79841,10 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2719.909 0.009 +84: Performance: 2761.360 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (32 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (29 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -79826,9 +79892,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1364.775 0.018 +84: Performance: 1797.664 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79875,9 +79941,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1455.717 0.016 +84: Performance: 2077.772 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79926,9 +79992,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.2 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2827.257 0.008 +84: Performance: 2187.711 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79978,9 +80044,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2727.133 0.009 +84: Performance: 2204.148 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80030,9 +80096,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1726.140 0.014 +84: Performance: 2245.114 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80082,12 +80148,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 1142.543 0.021 +84: Performance: 2232.908 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (30 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -80135,9 +80201,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2129.483 0.011 +84: Performance: 1864.022 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80184,9 +80250,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1945.860 0.012 +84: Performance: 2541.499 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80235,9 +80301,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1834.056 0.013 +84: Performance: 2342.431 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80287,9 +80353,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 1590.241 0.015 +84: Performance: 2133.170 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80339,9 +80405,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2104.028 0.011 +84: Performance: 2117.043 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80391,12 +80457,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2150.294 0.011 +84: Performance: 2225.648 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (29 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -80442,7 +80508,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1869.679 0.013 +84: Performance: 1944.632 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80485,9 +80551,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1966.356 0.012 +84: Performance: 2162.371 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80540,9 +80606,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.000 95.2 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2957.558 0.008 +84: Performance: 2307.338 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80596,9 +80662,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2194.725 0.011 +84: Performance: 2292.740 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80652,9 +80718,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2280.857 0.011 +84: Performance: 2766.320 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80708,12 +80774,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 97.9 84: (ns/day) (hour/ns) -84: Performance: 2064.542 0.012 +84: Performance: 1098.537 0.022 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (34 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (29 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -80765,9 +80831,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1771.304 0.014 +84: Performance: 1771.813 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80818,9 +80884,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.5 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1945.246 0.012 +84: Performance: 2141.326 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80873,9 +80939,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2351.372 0.010 +84: Performance: 2183.833 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80929,9 +80995,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2689.041 0.009 +84: Performance: 1829.698 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -80985,9 +81051,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 2191.602 0.011 +84: Performance: 1714.133 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81041,12 +81107,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2161.612 0.011 +84: Performance: 2745.363 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (29 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (31 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -81090,9 +81156,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1754.655 0.014 +84: Performance: 1460.549 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81135,9 +81201,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2000.842 0.012 +84: Performance: 2497.201 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81182,9 +81248,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.000 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2314.273 0.010 +84: Performance: 2870.733 0.008 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81230,9 +81296,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 1855.042 0.013 +84: Performance: 2776.293 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81278,9 +81344,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1852.810 0.013 +84: Performance: 1560.039 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81326,12 +81392,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 2145.801 0.011 +84: Performance: 1649.864 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (29 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (32 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -81375,9 +81441,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1702.292 0.014 +84: Performance: 1386.584 0.017 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81420,9 +81486,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1880.523 0.013 +84: Performance: 1626.345 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81467,9 +81533,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.000 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2254.976 0.011 +84: Performance: 2929.431 0.008 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81515,9 +81581,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.002 0.002 97.8 84: (ns/day) (hour/ns) -84: Performance: 1771.813 0.014 +84: Performance: 902.122 0.027 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81563,9 +81629,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2162.371 0.011 +84: Performance: 2704.387 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81611,9 +81677,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2638.370 0.009 +84: Performance: 1698.069 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (32 ms) @@ -81665,9 +81731,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1806.626 0.013 +84: Performance: 1506.258 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81715,9 +81781,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2060.399 0.012 +84: Performance: 2312.535 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81775,9 +81841,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 2426.386 0.010 +84: Performance: 1505.889 0.016 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81836,9 +81902,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.000 0.001 94.9 84: (ns/day) (hour/ns) -84: Performance: 2302.165 0.010 +84: Performance: 2795.188 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -81897,9 +81963,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 94.7 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2801.543 0.009 +84: Performance: 1730.018 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -81958,12 +82024,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2311.667 0.010 +84: Performance: 1733.913 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (33 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (34 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -82020,9 +82086,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1711.752 0.014 +84: Performance: 1544.396 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82078,9 +82144,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2026.511 0.012 +84: Performance: 2615.963 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82138,9 +82204,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.2 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 2908.684 0.008 +84: Performance: 1761.680 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82199,9 +82265,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2266.591 0.011 +84: Performance: 1578.021 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82260,9 +82326,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2239.402 0.011 +84: Performance: 2723.516 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82321,12 +82387,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2096.866 0.011 +84: Performance: 1735.379 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (29 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (32 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -82375,9 +82441,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1802.397 0.013 +84: Performance: 2159.339 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82425,9 +82491,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 2020.529 0.012 +84: Performance: 1608.930 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82477,9 +82543,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.000 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2335.327 0.010 +84: Performance: 2930.825 0.008 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82530,9 +82596,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2749.038 0.009 +84: Performance: 1649.423 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82583,9 +82649,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 98.0 84: (ns/day) (hour/ns) -84: Performance: 2228.869 0.011 +84: Performance: 989.972 0.024 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82636,12 +82702,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2216.041 0.011 +84: Performance: 2757.652 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (29 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (32 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -82690,9 +82756,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1795.568 0.013 +84: Performance: 2234.528 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82740,9 +82806,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 2031.188 0.012 +84: Performance: 1588.601 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82792,9 +82858,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.000 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2240.216 0.011 +84: Performance: 2872.072 0.008 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82845,9 +82911,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2618.187 0.009 +84: Performance: 2772.544 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -82898,9 +82964,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 2219.234 0.011 +84: Performance: 1663.227 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -82951,12 +83017,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2042.637 0.012 +84: Performance: 1955.744 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (34 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -83000,9 +83066,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1830.786 0.013 +84: Performance: 1515.894 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83045,9 +83111,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 2385.054 0.010 +84: Performance: 1641.075 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83100,9 +83166,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 2322.124 0.010 +84: Performance: 1766.225 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83156,9 +83222,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 1866.281 0.013 +84: Performance: 2813.056 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83212,9 +83278,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 2258.282 0.011 +84: Performance: 1632.810 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83268,12 +83334,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 2236.150 0.011 +84: Performance: 1714.610 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (29 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (32 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -83325,9 +83391,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 2094.728 0.011 +84: Performance: 2072.181 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83378,9 +83444,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1958.853 0.012 +84: Performance: 1483.408 0.016 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83433,9 +83499,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 2200.212 0.011 +84: Performance: 1956.365 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83489,9 +83555,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 2141.326 0.011 +84: Performance: 1653.407 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83545,9 +83611,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 2107.627 0.011 +84: Performance: 1597.664 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83601,9 +83667,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 2027.845 0.012 +84: Performance: 1628.925 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (30 ms) @@ -83650,9 +83716,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1735.379 0.014 +84: Performance: 1458.129 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83695,9 +83761,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1857.279 0.013 +84: Performance: 2495.178 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83742,9 +83808,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 2731.971 0.009 +84: Performance: 1684.143 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83792,7 +83858,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1742.249 0.014 +84: Performance: 1804.509 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -83838,9 +83904,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2117.043 0.011 +84: Performance: 2575.499 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -83886,12 +83952,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 2141.326 0.011 +84: Performance: 1658.749 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (29 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (28 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -83935,9 +84001,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1745.211 0.014 +84: Performance: 1450.917 0.017 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83980,9 +84046,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1810.342 0.013 +84: Performance: 1504.051 0.016 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84027,9 +84093,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 2254.151 0.011 +84: Performance: 1764.707 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84075,9 +84141,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2166.172 0.011 +84: Performance: 2665.770 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84123,9 +84189,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2152.548 0.011 +84: Performance: 2653.141 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84171,12 +84237,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 2017.882 0.012 +84: Performance: 1690.149 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (32 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -84224,9 +84290,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 98.1 84: (ns/day) (hour/ns) -84: Performance: 1504.051 0.016 +84: Performance: 1202.067 0.020 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84273,9 +84339,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 98.1 84: (ns/day) (hour/ns) -84: Performance: 1659.196 0.014 +84: Performance: 1371.764 0.017 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84334,7 +84400,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1856.160 0.013 +84: Performance: 2215.244 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84392,9 +84458,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 98.1 84: (ns/day) (hour/ns) -84: Performance: 2121.417 0.011 +84: Performance: 1394.746 0.017 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84452,9 +84518,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 98.1 84: (ns/day) (hour/ns) -84: Performance: 1764.707 0.014 +84: Performance: 1402.047 0.017 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84512,12 +84578,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.9 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1471.362 0.016 +84: Performance: 2039.932 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -84573,9 +84639,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 98.3 84: (ns/day) (hour/ns) -84: Performance: 1376.977 0.017 +84: Performance: 1151.083 0.021 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84630,9 +84696,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 98.1 84: (ns/day) (hour/ns) -84: Performance: 1818.894 0.013 +84: Performance: 1289.367 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84691,7 +84757,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1781.548 0.013 +84: Performance: 2079.174 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84749,9 +84815,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.002 98.5 84: (ns/day) (hour/ns) -84: Performance: 1578.021 0.015 +84: Performance: 964.401 0.025 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -84809,9 +84875,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 98.2 84: (ns/day) (hour/ns) -84: Performance: 1667.730 0.014 +84: Performance: 1304.105 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -84869,12 +84935,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.002 0.002 98.1 84: (ns/day) (hour/ns) -84: Performance: 1619.504 0.015 +84: Performance: 905.570 0.027 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (34 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -84922,9 +84988,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.001 0.001 98.2 84: (ns/day) (hour/ns) -84: Performance: 343.668 0.070 +84: Performance: 1169.659 0.021 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84971,9 +85037,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.9 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1514.404 0.016 +84: Performance: 1876.513 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85022,9 +85088,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 98.0 84: (ns/day) (hour/ns) -84: Performance: 1717.478 0.014 +84: Performance: 1333.751 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85074,9 +85140,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 98.0 84: (ns/day) (hour/ns) -84: Performance: 1638.892 0.015 +84: Performance: 1234.093 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85126,9 +85192,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.9 +84: Time: 0.001 0.001 98.1 84: (ns/day) (hour/ns) -84: Performance: 1538.226 0.016 +84: Performance: 1313.840 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85178,9 +85244,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1669.990 0.014 +84: Performance: 1971.390 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (33 ms) @@ -85229,7 +85295,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1752.160 0.014 +84: Performance: 1736.846 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85272,9 +85338,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1724.208 0.014 +84: Performance: 1343.641 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85327,9 +85393,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1662.778 0.014 +84: Performance: 2177.658 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85383,9 +85449,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1715.087 0.014 +84: Performance: 1318.620 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85439,9 +85505,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 97.8 84: (ns/day) (hour/ns) -84: Performance: 1771.813 0.014 +84: Performance: 989.813 0.024 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85495,12 +85561,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1562.809 0.015 +84: Performance: 1778.976 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (31 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -85552,9 +85618,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1391.281 0.017 +84: Performance: 1127.282 0.021 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85605,9 +85671,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1845.594 0.013 +84: Performance: 1292.884 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85660,9 +85726,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1663.676 0.014 +84: Performance: 2043.315 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85716,9 +85782,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1608.930 0.015 +84: Performance: 1231.626 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -85772,9 +85838,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1730.990 0.014 +84: Performance: 1921.583 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -85828,12 +85894,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1582.073 0.015 +84: Performance: 1412.656 0.017 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (37 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -85876,10 +85942,13 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 16 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1419.165 0.017 +84: Performance: 1127.488 0.021 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85924,7 +85993,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1846.701 0.013 +84: Performance: 1805.567 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85969,9 +86038,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 86.1 84: (ns/day) (hour/ns) -84: Performance: 1687.834 0.014 +84: Performance: 1232.119 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86017,9 +86086,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1541.304 0.016 +84: Performance: 1311.881 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86065,9 +86134,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1559.644 0.015 +84: Performance: 1306.872 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86113,12 +86182,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1651.634 0.015 +84: Performance: 1189.993 0.020 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (32 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -86162,9 +86231,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1108.020 0.022 +84: Performance: 1053.633 0.023 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86207,9 +86276,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1199.259 0.020 +84: Performance: 1576.002 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86262,9 +86331,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1459.165 0.016 +84: Performance: 1159.096 0.021 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86318,9 +86387,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1391.910 0.017 +84: Performance: 1622.917 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86374,9 +86443,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1443.100 0.017 +84: Performance: 1137.060 0.021 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86430,12 +86499,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 97.8 84: (ns/day) (hour/ns) -84: Performance: 1403.005 0.017 +84: Performance: 1134.339 0.021 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (33 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -86489,9 +86558,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.002 97.1 +84: Time: 0.002 0.002 97.6 84: (ns/day) (hour/ns) -84: Performance: 970.019 0.025 +84: Performance: 909.447 0.026 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86544,9 +86613,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.002 0.002 97.7 84: (ns/day) (hour/ns) -84: Performance: 1183.819 0.020 +84: Performance: 855.282 0.028 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86611,7 +86680,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1146.584 0.021 +84: Performance: 1267.612 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86675,9 +86744,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.002 0.002 97.5 84: (ns/day) (hour/ns) -84: Performance: 985.537 0.024 +84: Performance: 875.333 0.027 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -86741,9 +86810,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1105.833 0.022 +84: Performance: 1253.427 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -86807,12 +86876,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 97.4 +84: Time: 0.002 0.002 97.7 84: (ns/day) (hour/ns) -84: Performance: 930.182 0.026 +84: Performance: 838.404 0.029 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (34 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (38 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -86856,9 +86925,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 98.0 84: (ns/day) (hour/ns) -84: Performance: 1181.322 0.020 +84: Performance: 1042.755 0.023 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86901,9 +86970,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.2 +84: Time: 0.002 0.002 98.2 84: (ns/day) (hour/ns) -84: Performance: 530.994 0.045 +84: Performance: 944.876 0.025 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86948,9 +87017,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1446.828 0.017 +84: Performance: 1477.006 0.016 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86996,9 +87065,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1345.989 0.018 +84: Performance: 1175.013 0.020 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87044,9 +87113,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1567.581 0.015 +84: Performance: 1575.197 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87092,18 +87161,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.002 0.002 98.3 84: (ns/day) (hour/ns) -84: Performance: 1361.156 0.018 +84: Performance: 841.496 0.029 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (33 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (791 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (35 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (815 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (799 ms total) +84: [==========] 25 tests from 1 test suite ran. (824 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.81 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.84 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -87165,18 +87234,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 39 % of the run time was spent communicating energies, +85: NOTE: 36 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 195.8 +85: Time: 0.003 0.002 195.5 85: (ns/day) (hour/ns) -85: Performance: 706.490 0.034 +85: Performance: 834.034 0.029 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87228,18 +87297,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 37 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 191.2 +85: Time: 0.003 0.002 195.4 85: (ns/day) (hour/ns) -85: Performance: 1900.831 0.013 +85: Performance: 916.960 0.026 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87301,22 +87370,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. -85: +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: -85: NOTE: 16 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 193.3 85: (ns/day) (hour/ns) -85: Performance: 1520.571 0.016 +85: Performance: 1296.694 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87379,18 +87444,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 34%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 37 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 193.7 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1136.536 0.021 +85: Performance: 1358.455 0.018 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87453,9 +87522,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. +85: Average load imbalance: 3.0%. 85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: NOTE: 11 % of the run time was spent in domain decomposition, @@ -87466,9 +87535,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.7 +85: Time: 0.002 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 1381.764 0.017 +85: Performance: 1364.775 0.018 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87532,17 +87601,21 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.1 +85: Time: 0.002 0.001 193.0 85: (ns/day) (hour/ns) -85: Performance: 2090.463 0.011 +85: Performance: 1371.917 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (51 ms) @@ -87605,19 +87678,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.1%. 85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.1 +85: Time: 0.002 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 1640.856 0.015 +85: Performance: 1360.555 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87677,18 +87755,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 1.0%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 191.1 +85: Time: 0.002 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 1903.474 0.013 +85: Performance: 1263.323 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87750,22 +87828,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, +85: NOTE: 13 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.9 +85: Time: 0.001 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1338.241 0.018 +85: Performance: 2006.381 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87829,7 +87907,7 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: @@ -87837,9 +87915,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.7 +85: Time: 0.001 0.001 189.8 85: (ns/day) (hour/ns) -85: Performance: 1957.608 0.012 +85: Performance: 2001.818 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -87902,22 +87980,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 13 % of the run time was spent in domain decomposition, 85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.6 +85: Time: 0.001 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 1585.126 0.015 +85: Performance: 1913.822 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -87980,25 +88058,25 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. +85: Average load imbalance: 1.8%. 85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: 85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.8 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1535.159 0.016 +85: Performance: 1508.840 0.016 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (278 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (46 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -88051,18 +88129,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.7 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 1310.904 0.018 +85: Performance: 1576.002 0.015 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88113,23 +88191,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.0%. 85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Part of the total run time spent waiting due to load imbalance: 2.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 10 % of the run time was spent in domain decomposition, 85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 1570.178 0.015 +85: Performance: 1493.658 0.016 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88183,18 +88262,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.9 +85: Time: 0.001 0.001 189.4 85: (ns/day) (hour/ns) -85: Performance: 1839.807 0.013 +85: Performance: 1999.868 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88249,22 +88328,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: 85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.002 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 1699.709 0.014 +85: Performance: 1475.945 0.016 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88319,22 +88398,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 36 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.4 +85: Time: 0.002 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 1710.088 0.014 +85: Performance: 1168.660 0.021 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88389,25 +88468,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. -85: +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 24%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1535.542 0.016 +85: Performance: 1367.957 0.018 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (131 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (537 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -88460,18 +88535,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 1310.904 0.018 +85: Performance: 1448.018 0.017 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88523,22 +88602,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.7%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. -85: +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1440.401 0.017 +85: Performance: 1796.615 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88592,22 +88667,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. -85: +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.001 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1599.116 0.015 +85: Performance: 2003.119 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88662,18 +88733,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.4 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 1946.475 0.012 +85: Performance: 1237.937 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -88728,22 +88803,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. -85: +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.001 0.001 189.7 85: (ns/day) (hour/ns) -85: Performance: 1615.470 0.015 +85: Performance: 1901.418 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -88798,21 +88869,25 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 35%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 2 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 37 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.0 +85: Time: 0.003 0.001 193.8 85: (ns/day) (hour/ns) -85: Performance: 1961.036 0.012 +85: Performance: 997.990 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (321 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (104 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -88858,13 +88933,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 193.0 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1064.741 0.023 +85: Performance: 1469.783 0.016 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88909,13 +88984,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.0 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1236.198 0.019 +85: Performance: 1784.903 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88970,13 +89045,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.0 +85: Time: 0.001 0.001 189.5 85: (ns/day) (hour/ns) -85: Performance: 1334.617 0.018 +85: Performance: 2359.477 0.010 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89036,9 +89111,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.0 +85: Time: 0.002 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 2130.219 0.011 +85: Performance: 1728.077 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89094,13 +89169,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 37 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 1267.742 0.019 +85: Performance: 1727.592 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89156,16 +89231,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.7 +85: Time: 0.001 0.001 189.2 85: (ns/day) (hour/ns) -85: Performance: 2119.592 0.011 +85: Performance: 2294.021 0.010 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (278 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (77 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -89219,13 +89294,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.003 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 1052.733 0.023 +85: Performance: 1131.422 0.021 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89278,13 +89353,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.001 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1494.202 0.016 +85: Performance: 1899.073 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89339,13 +89414,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.0 +85: Time: 0.001 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1760.924 0.014 +85: Performance: 1909.374 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89405,9 +89480,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.0 +85: Time: 0.002 0.001 189.9 85: (ns/day) (hour/ns) -85: Performance: 1611.455 0.015 +85: Performance: 1740.772 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89467,9 +89542,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.002 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1627.634 0.015 +85: Performance: 1784.128 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89525,16 +89600,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.001 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 1612.088 0.015 +85: Performance: 2184.995 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (479 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (46 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -89580,13 +89655,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 1355.317 0.018 +85: Performance: 1440.232 0.017 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89631,13 +89706,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.001 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1706.536 0.014 +85: Performance: 1948.322 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89684,13 +89759,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.7 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1973.600 0.012 +85: Performance: 1784.645 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89738,13 +89813,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 20 % of the run time was spent in domain decomposition, +85: 2 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 23 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.7 +85: Time: 0.002 0.001 188.8 85: (ns/day) (hour/ns) -85: Performance: 1648.540 0.015 +85: Performance: 1206.068 0.020 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -89792,13 +89871,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.001 0.001 188.9 85: (ns/day) (hour/ns) -85: Performance: 1613.988 0.015 +85: Performance: 1950.790 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -89846,16 +89925,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.8 +85: Time: 0.002 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1699.240 0.014 +85: Performance: 1668.859 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (51 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (70 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -89901,13 +89980,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.2 +85: Time: 0.002 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 1319.185 0.018 +85: Performance: 1608.510 0.015 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89952,13 +90031,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 73 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.3 +85: Time: 0.009 0.005 197.7 85: (ns/day) (hour/ns) -85: Performance: 217.920 0.110 +85: Performance: 322.316 0.074 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90005,13 +90084,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.7 +85: Time: 0.001 0.001 188.7 85: (ns/day) (hour/ns) -85: Performance: 1568.180 0.015 +85: Performance: 2225.246 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90059,13 +90138,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.002 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 1607.251 0.015 +85: Performance: 1732.938 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90113,13 +90192,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.0 +85: Time: 0.002 0.001 189.6 85: (ns/day) (hour/ns) -85: Performance: 1848.363 0.013 +85: Performance: 1608.930 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90171,12 +90250,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.002 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1620.782 0.015 +85: Performance: 1672.938 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (49 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (51 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -90227,13 +90306,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.9 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1687.372 0.014 +85: Performance: 1396.327 0.017 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90283,13 +90362,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.001 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 1619.291 0.015 +85: Performance: 2049.092 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90349,13 +90428,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.002 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1745.211 0.014 +85: Performance: 1774.109 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90416,13 +90495,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.001 0.001 188.9 85: (ns/day) (hour/ns) -85: Performance: 1756.156 0.014 +85: Performance: 2143.188 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90487,9 +90566,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.3 +85: Time: 0.001 0.001 188.9 85: (ns/day) (hour/ns) -85: Performance: 2142.815 0.011 +85: Performance: 2137.240 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90550,13 +90629,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 37 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1616.742 0.015 +85: Performance: 1386.272 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (49 ms) @@ -90618,13 +90697,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 36 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.004 0.002 195.0 85: (ns/day) (hour/ns) -85: Performance: 1630.649 0.015 +85: Performance: 749.327 0.032 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90686,9 +90765,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 159.2 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1394.746 0.017 +85: Performance: 1730.990 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90748,13 +90827,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.002 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 1791.131 0.013 +85: Performance: 1835.422 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90815,13 +90894,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 36 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1308.121 0.018 +85: Performance: 1700.412 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -90882,13 +90961,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.0 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 2063.850 0.012 +85: Performance: 1721.077 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -90949,16 +91028,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 38 % of the run time was spent communicating energies, +85: NOTE: 36 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 1225.745 0.020 +85: Performance: 1400.931 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (48 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (437 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -91009,13 +91088,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 192.6 +85: Time: 0.002 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 1071.221 0.022 +85: Performance: 1679.780 0.014 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91065,13 +91144,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 70 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.6 +85: Time: 0.002 0.001 189.4 85: (ns/day) (hour/ns) -85: Performance: 190.477 0.126 +85: Performance: 1771.813 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91123,13 +91202,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1343.787 0.018 +85: Performance: 1773.343 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91182,13 +91261,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.7 +85: Time: 0.010 0.005 197.6 85: (ns/day) (hour/ns) -85: Performance: 1778.206 0.013 +85: Performance: 302.071 0.079 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91241,13 +91320,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.9 +85: Time: 0.002 0.001 189.8 85: (ns/day) (hour/ns) -85: Performance: 2139.838 0.011 +85: Performance: 1635.628 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91300,20 +91379,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 36 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 21 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.157 0.079 199.9 +85: Time: 0.002 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 18.653 1.287 +85: Performance: 1783.353 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (696 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (76 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -91364,13 +91439,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 62 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.9 +85: Time: 0.004 0.002 196.2 85: (ns/day) (hour/ns) -85: Performance: 1628.279 0.015 +85: Performance: 753.405 0.032 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91420,17 +91495,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 2 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.0 +85: Time: 0.002 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 1403.484 0.017 +85: Performance: 1759.416 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91486,9 +91557,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.0 +85: Time: 0.001 0.001 189.4 85: (ns/day) (hour/ns) -85: Performance: 2260.768 0.011 +85: Performance: 2350.923 0.010 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91541,13 +91612,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.7 +85: Time: 0.001 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 1663.003 0.014 +85: Performance: 1878.803 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -91600,13 +91671,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1669.990 0.014 +85: Performance: 1795.045 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -91659,16 +91730,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 1656.742 0.014 +85: Performance: 1641.731 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (230 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (42 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -91714,13 +91785,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 193.1 85: (ns/day) (hour/ns) -85: Performance: 1732.938 0.014 +85: Performance: 1554.136 0.015 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91765,13 +91836,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1626.774 0.015 +85: Performance: 1728.562 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91826,13 +91897,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 75 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.2 +85: Time: 0.004 0.002 196.9 85: (ns/day) (hour/ns) -85: Performance: 1834.602 0.013 +85: Performance: 662.180 0.036 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91888,13 +91959,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 1570.979 0.015 +85: Performance: 1608.090 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -91950,13 +92021,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.002 0.001 171.0 85: (ns/day) (hour/ns) -85: Performance: 1687.372 0.014 +85: Performance: 1538.610 0.016 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92012,16 +92083,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.7 +85: Time: 0.001 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 1536.883 0.016 +85: Performance: 2072.529 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (361 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (88 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -92075,13 +92146,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.002 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 1503.684 0.016 +85: Performance: 1394.273 0.017 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92138,9 +92209,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1655.629 0.014 +85: Performance: 1527.736 0.016 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92195,13 +92266,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.2 +85: Time: 0.003 0.001 194.1 85: (ns/day) (hour/ns) -85: Performance: 1715.087 0.014 +85: Performance: 994.607 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92261,9 +92332,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.9 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1706.063 0.014 +85: Performance: 1630.649 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92319,17 +92390,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 20 % of the run time was spent in domain decomposition, -85: 1 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 52 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 195.8 +85: Time: 0.002 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 760.896 0.032 +85: Performance: 1558.657 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92385,16 +92452,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 40 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 194.7 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 843.051 0.028 +85: Performance: 1557.082 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (292 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (47 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -92440,13 +92507,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.9 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1162.815 0.021 +85: Performance: 1532.486 0.016 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92495,9 +92562,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.7 +85: Time: 0.002 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 1740.527 0.014 +85: Performance: 1710.801 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92544,13 +92611,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.2 +85: Time: 0.003 0.002 195.0 85: (ns/day) (hour/ns) -85: Performance: 1995.011 0.012 +85: Performance: 856.233 0.028 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92598,13 +92665,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.6 +85: Time: 0.005 0.003 193.3 85: (ns/day) (hour/ns) -85: Performance: 1710.801 0.014 +85: Performance: 576.133 0.042 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -92658,7 +92725,7 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1533.440 0.016 +85: Performance: 1584.719 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -92712,10 +92779,10 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1508.286 0.016 +85: Performance: 1618.015 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (45 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (64 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -92761,13 +92828,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 189.8 85: (ns/day) (hour/ns) -85: Performance: 1584.515 0.015 +85: Performance: 1314.681 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92818,7 +92885,7 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 1472.241 0.016 +85: Performance: 1574.593 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92865,13 +92932,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.001 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1566.784 0.015 +85: Performance: 2250.856 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92919,13 +92986,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.2 +85: Time: 0.002 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 1988.892 0.012 +85: Performance: 1359.654 0.018 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -92973,13 +93044,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.001 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 1667.730 0.014 +85: Performance: 2156.693 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93027,16 +93098,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.1 +85: Time: 0.001 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1701.117 0.014 +85: Performance: 2185.770 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (395 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (65 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -93089,18 +93160,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 188.9 +85: Time: 0.002 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 1012.173 0.024 +85: Performance: 1223.797 0.020 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93152,18 +93223,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. -85: +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: -85: NOTE: 6 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.5 +85: Time: 0.003 0.002 191.2 85: (ns/day) (hour/ns) -85: Performance: 1166.890 0.021 +85: Performance: 971.473 0.025 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93225,15 +93293,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 192.3 +85: Time: 0.002 0.001 189.7 85: (ns/day) (hour/ns) -85: Performance: 1013.256 0.024 +85: Performance: 1566.585 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93296,15 +93364,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 188.0 +85: Time: 0.002 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 797.849 0.030 +85: Performance: 1274.694 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93367,15 +93435,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 189.9 85: (ns/day) (hour/ns) -85: Performance: 1174.677 0.020 +85: Performance: 1448.870 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93438,18 +93506,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 4.1%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.0 +85: Time: 0.003 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 1414.440 0.017 +85: Performance: 821.139 0.029 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (102 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (345 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -93510,15 +93578,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.8%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 2.4%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 190.3 +85: Time: 0.004 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 675.356 0.036 +85: Performance: 778.639 0.031 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93578,18 +93646,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 183.6 +85: Time: 0.002 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 1180.077 0.020 +85: Performance: 1200.778 0.020 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93651,15 +93719,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.2 +85: Time: 0.002 0.001 186.6 85: (ns/day) (hour/ns) -85: Performance: 975.936 0.025 +85: Performance: 1154.210 0.021 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93722,18 +93793,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. -85: +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.6 +85: Time: 0.003 0.001 185.8 85: (ns/day) (hour/ns) -85: Performance: 1240.929 0.019 +85: Performance: 1016.600 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -93796,15 +93864,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. +85: Average load imbalance: 2.2%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.9 +85: Time: 0.003 0.001 186.2 85: (ns/day) (hour/ns) -85: Performance: 1024.461 0.023 +85: Performance: 1062.446 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -93867,21 +93935,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. -85: +85: Average load imbalance: 2.4%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.004 0.002 190.0 85: (ns/day) (hour/ns) -85: Performance: 1189.878 0.020 +85: Performance: 719.191 0.033 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (45 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (52 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -93935,14 +94000,14 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 188.7 +85: Time: 0.004 0.002 187.8 85: (ns/day) (hour/ns) -85: Performance: 772.779 0.031 +85: Performance: 749.874 0.032 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93994,15 +94059,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 187.4 +85: Time: 0.004 0.002 186.7 85: (ns/day) (hour/ns) -85: Performance: 944.152 0.025 +85: Performance: 704.470 0.034 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94056,18 +94121,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 40 % of the run time was spent communicating energies, +85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.0 +85: Time: 0.002 0.001 189.9 85: (ns/day) (hour/ns) -85: Performance: 286.153 0.084 +85: Performance: 1341.593 0.018 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94122,15 +94187,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: 85: +85: NOTE: 5 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.7 +85: Time: 0.002 0.001 187.2 85: (ns/day) (hour/ns) -85: Performance: 1035.046 0.023 +85: Performance: 1171.104 0.020 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94185,15 +94253,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: 85: +85: NOTE: 5 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.425 0.213 199.9 +85: Time: 0.002 0.001 189.8 85: (ns/day) (hour/ns) -85: Performance: 6.905 3.476 +85: Performance: 1268.003 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94247,20 +94318,22 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.0%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 188.7 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1092.498 0.022 +85: Performance: 1312.300 0.018 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (458 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (60 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -94312,7 +94385,7 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1206.186 0.020 +85: Performance: 1168.771 0.021 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94357,13 +94430,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 185.7 +85: Time: 0.002 0.001 187.9 85: (ns/day) (hour/ns) -85: Performance: 1181.209 0.020 +85: Performance: 1274.694 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94419,9 +94492,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 184.7 +85: Time: 0.002 0.001 185.0 85: (ns/day) (hour/ns) -85: Performance: 1304.796 0.018 +85: Performance: 1201.833 0.020 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94478,9 +94551,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.3 +85: Time: 0.005 0.002 191.0 85: (ns/day) (hour/ns) -85: Performance: 1432.863 0.017 +85: Performance: 602.886 0.040 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94537,9 +94610,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 182.7 +85: Time: 0.002 0.001 185.0 85: (ns/day) (hour/ns) -85: Performance: 1211.404 0.020 +85: Performance: 1188.845 0.020 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94596,12 +94669,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 185.7 +85: Time: 0.002 0.001 186.7 85: (ns/day) (hour/ns) -85: Performance: 1171.661 0.020 +85: Performance: 1104.841 0.022 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (48 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (263 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -94655,13 +94728,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 180.1 +85: Time: 0.003 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 944.731 0.025 +85: Performance: 1108.220 0.022 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94718,9 +94791,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.9 +85: Time: 0.002 0.001 189.4 85: (ns/day) (hour/ns) -85: Performance: 1196.813 0.020 +85: Performance: 1265.789 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94776,9 +94849,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.3 +85: Time: 0.003 0.001 189.6 85: (ns/day) (hour/ns) -85: Performance: 185.975 0.129 +85: Performance: 1063.363 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94834,13 +94907,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 185.6 +85: Time: 0.005 0.002 192.3 85: (ns/day) (hour/ns) -85: Performance: 1123.581 0.021 +85: Performance: 589.305 0.041 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -94896,13 +94966,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 184.9 +85: Time: 0.003 0.001 186.2 85: (ns/day) (hour/ns) -85: Performance: 1149.579 0.021 +85: Performance: 1073.181 0.022 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -94962,12 +95029,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 181.5 +85: Time: 0.002 0.001 185.4 85: (ns/day) (hour/ns) -85: Performance: 1105.039 0.022 +85: Performance: 1159.641 0.021 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (286 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (384 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -95013,13 +95080,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 186.7 +85: Time: 0.011 0.006 196.3 85: (ns/day) (hour/ns) -85: Performance: 1003.027 0.024 +85: Performance: 261.397 0.092 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95064,13 +95128,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 186.4 +85: Time: 0.002 0.001 185.6 85: (ns/day) (hour/ns) -85: Performance: 1106.428 0.022 +85: Performance: 1128.624 0.021 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95117,13 +95181,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 185.9 +85: Time: 0.004 0.002 189.8 85: (ns/day) (hour/ns) -85: Performance: 1187.127 0.020 +85: Performance: 783.940 0.031 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95172,9 +95233,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 187.4 +85: Time: 0.002 0.001 186.1 85: (ns/day) (hour/ns) -85: Performance: 1036.178 0.023 +85: Performance: 1235.578 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95222,13 +95283,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 186.0 +85: Time: 0.002 0.001 185.8 85: (ns/day) (hour/ns) -85: Performance: 1161.171 0.021 +85: Performance: 1273.508 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95276,16 +95334,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 185.8 +85: Time: 0.002 0.001 185.9 85: (ns/day) (hour/ns) -85: Performance: 1166.890 0.021 +85: Performance: 1265.139 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (58 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (48 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -95332,9 +95387,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 188.9 +85: Time: 0.003 0.002 166.5 85: (ns/day) (hour/ns) -85: Performance: 922.452 0.026 +85: Performance: 744.843 0.032 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95380,9 +95435,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 187.9 +85: Time: 0.005 0.003 191.8 85: (ns/day) (hour/ns) -85: Performance: 1030.717 0.023 +85: Performance: 559.215 0.043 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95437,10 +95492,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 45 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.4 +85: Time: 0.007 0.004 195.4 85: (ns/day) (hour/ns) -85: Performance: 177.528 0.135 +85: Performance: 391.584 0.061 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95496,13 +95554,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.6 +85: Time: 0.003 0.001 186.4 85: (ns/day) (hour/ns) -85: Performance: 1254.448 0.019 +85: Performance: 1064.833 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -95559,9 +95614,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 188.4 +85: Time: 0.003 0.001 186.4 85: (ns/day) (hour/ns) -85: Performance: 1055.800 0.023 +85: Performance: 1050.310 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -95618,12 +95673,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 187.5 +85: Time: 0.003 0.001 186.9 85: (ns/day) (hour/ns) -85: Performance: 1035.655 0.023 +85: Performance: 1075.335 0.022 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (381 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (271 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -95680,9 +95735,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 190.0 +85: Time: 0.004 0.002 189.1 85: (ns/day) (hour/ns) -85: Performance: 766.481 0.031 +85: Performance: 733.011 0.033 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95737,13 +95792,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 8 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 189.5 +85: Time: 0.003 0.002 188.6 85: (ns/day) (hour/ns) -85: Performance: 825.817 0.029 +85: Performance: 852.972 0.028 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95808,10 +95860,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 188.9 +85: Time: 0.003 0.002 188.5 85: (ns/day) (hour/ns) -85: Performance: 860.659 0.028 +85: Performance: 860.839 0.028 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95877,10 +95932,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 186.0 +85: Time: 0.003 0.002 189.2 85: (ns/day) (hour/ns) -85: Performance: 848.158 0.028 +85: Performance: 828.148 0.029 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -95947,9 +96005,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 196.3 +85: Time: 0.003 0.002 188.1 85: (ns/day) (hour/ns) -85: Performance: 227.425 0.106 +85: Performance: 851.558 0.028 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96016,12 +96074,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 188.8 +85: Time: 0.012 0.006 196.2 85: (ns/day) (hour/ns) -85: Performance: 861.863 0.028 +85: Performance: 246.212 0.097 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (127 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (62 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -96068,9 +96126,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 187.3 +85: Time: 0.003 0.002 187.5 85: (ns/day) (hour/ns) -85: Performance: 834.091 0.029 +85: Performance: 924.667 0.026 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96115,10 +96173,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 5 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 187.6 +85: Time: 0.003 0.001 189.6 85: (ns/day) (hour/ns) -85: Performance: 947.055 0.025 +85: Performance: 1098.341 0.022 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96165,10 +96226,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 187.1 +85: Time: 0.003 0.002 187.9 85: (ns/day) (hour/ns) -85: Performance: 1008.776 0.024 +85: Performance: 952.105 0.025 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96216,10 +96280,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 187.6 +85: Time: 0.003 0.002 185.7 85: (ns/day) (hour/ns) -85: Performance: 1010.845 0.024 +85: Performance: 962.818 0.025 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96268,9 +96335,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 186.1 +85: Time: 0.003 0.002 187.1 85: (ns/day) (hour/ns) -85: Performance: 974.623 0.025 +85: Performance: 969.028 0.025 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96319,18 +96386,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 195.7 +85: Time: 0.003 0.001 186.3 85: (ns/day) (hour/ns) -85: Performance: 269.292 0.089 +85: Performance: 990.370 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (76 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (5348 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (239 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3587 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (5355 ms total) +85: [==========] 25 tests from 1 test suite ran. (3595 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 5.37 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 3.61 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -96396,9 +96463,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1502.950 0.016 +86: Performance: 1845.594 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96454,9 +96521,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 92.9 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1571.981 0.015 +86: Performance: 1860.644 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96522,9 +96589,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1732.938 0.014 +86: Performance: 2172.283 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96593,7 +96660,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1808.747 0.013 +86: Performance: 2001.492 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -96660,9 +96727,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1857.279 0.013 +86: Performance: 2058.334 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -96729,12 +96796,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1713.180 0.014 +86: Performance: 1452.285 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1353 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1287 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -96791,9 +96858,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.002 0.002 98.2 86: (ns/day) (hour/ns) -86: Performance: 1442.762 0.017 +86: Performance: 719.780 0.033 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96849,9 +96916,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1714.133 0.014 +86: Performance: 1574.391 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96909,9 +96976,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1866.847 0.013 +86: Performance: 2061.778 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96970,9 +97037,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1795.045 0.013 +86: Performance: 1965.102 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97031,9 +97098,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1710.326 0.014 +86: Performance: 1985.367 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97092,12 +97159,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1520.008 0.016 +86: Performance: 1913.228 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1371 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1284 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -97154,9 +97221,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 1505.521 0.016 +86: Performance: 1524.899 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97212,9 +97279,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1638.892 0.015 +86: Performance: 1733.425 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97272,9 +97339,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 1618.228 0.015 +86: Performance: 1965.729 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97333,9 +97400,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1765.719 0.014 +86: Performance: 1948.322 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97394,9 +97461,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 1666.827 0.014 +86: Performance: 1755.655 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97455,12 +97522,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1753.157 0.014 +86: Performance: 1964.475 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1382 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1278 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -97513,9 +97580,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1530.202 0.016 +86: Performance: 1636.280 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97567,9 +97634,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 1790.870 0.013 +86: Performance: 2136.128 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97631,9 +97698,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1853.368 0.013 +86: Performance: 2134.648 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97696,9 +97763,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1941.568 0.012 +86: Performance: 2004.749 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -97763,7 +97830,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1848.918 0.013 +86: Performance: 2079.876 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -97828,10 +97895,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1851.140 0.013 +86: Performance: 2062.469 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1338 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1290 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -97884,9 +97951,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1498.928 0.016 +86: Performance: 1551.396 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97938,9 +98005,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1650.306 0.015 +86: Performance: 1806.626 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97994,9 +98061,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1745.211 0.014 +86: Performance: 2108.348 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98051,9 +98118,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1854.483 0.013 +86: Performance: 1966.356 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98108,9 +98175,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.4 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2105.466 0.011 +86: Performance: 2040.607 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98165,12 +98232,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 1697.133 0.014 +86: Performance: 2451.490 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1333 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1227 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -98223,9 +98290,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1411.038 0.017 +86: Performance: 1554.920 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98277,9 +98344,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1631.945 0.015 +86: Performance: 1734.401 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98333,9 +98400,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1760.673 0.014 +86: Performance: 1984.088 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98390,9 +98457,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1777.436 0.014 +86: Performance: 1917.993 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98447,9 +98514,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.5 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2141.326 0.011 +86: Performance: 1978.989 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98504,12 +98571,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1611.877 0.015 +86: Performance: 1989.213 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1384 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1281 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -98562,9 +98629,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1528.304 0.016 +86: Performance: 1488.785 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98616,9 +98683,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1502.217 0.016 +86: Performance: 1754.655 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98680,9 +98747,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1899.659 0.013 +86: Performance: 2049.432 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98745,9 +98812,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 2048.070 0.012 +86: Performance: 1933.039 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -98810,9 +98877,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1688.759 0.014 +86: Performance: 1889.753 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -98875,12 +98942,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 1665.025 0.014 +86: Performance: 2241.846 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1335 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1273 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -98933,9 +99000,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1478.070 0.016 +86: Performance: 1503.684 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98987,9 +99054,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1585.330 0.015 +86: Performance: 1735.867 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99043,9 +99110,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1963.849 0.012 +86: Performance: 1906.124 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99100,9 +99167,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1633.676 0.015 +86: Performance: 1819.969 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99157,9 +99224,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1770.794 0.014 +86: Performance: 1871.952 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99214,12 +99281,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1593.120 0.015 +86: Performance: 1780.518 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1344 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1356 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -99274,7 +99341,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1490.586 0.016 +86: Performance: 1561.621 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99326,9 +99393,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1554.136 0.015 +86: Performance: 1631.945 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99382,9 +99449,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1807.686 0.013 +86: Performance: 1955.744 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99439,9 +99506,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1611.877 0.015 +86: Performance: 1844.489 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -99496,9 +99563,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1637.585 0.015 +86: Performance: 1873.090 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -99553,12 +99620,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 1726.624 0.014 +86: Performance: 2220.034 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1350 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1346 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -99615,9 +99682,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 98.1 86: (ns/day) (hour/ns) -86: Performance: 1206.304 0.020 +86: Performance: 1321.732 0.018 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99673,9 +99740,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.8 86: (ns/day) (hour/ns) -86: Performance: 1225.745 0.020 +86: Performance: 1332.020 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99741,9 +99808,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1376.361 0.017 +86: Performance: 1497.835 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99810,9 +99877,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 97.8 86: (ns/day) (hour/ns) -86: Performance: 1360.255 0.018 +86: Performance: 1441.749 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -99879,9 +99946,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1379.752 0.017 +86: Performance: 1484.838 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -99948,12 +100015,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1370.849 0.018 +86: Performance: 1514.031 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1364 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1354 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -100010,9 +100077,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.001 0.001 98.1 86: (ns/day) (hour/ns) -86: Performance: 169.061 0.142 +86: Performance: 1250.882 0.019 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100068,9 +100135,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1286.942 0.019 +86: Performance: 1307.149 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100128,9 +100195,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1218.713 0.020 +86: Performance: 1437.041 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100189,9 +100256,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.9 86: (ns/day) (hour/ns) -86: Performance: 1154.318 0.021 +86: Performance: 1350.415 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100250,9 +100317,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1306.318 0.018 +86: Performance: 1445.131 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100311,12 +100378,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1248.600 0.019 +86: Performance: 1428.709 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1354 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1365 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -100369,9 +100436,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1248.094 0.019 +86: Performance: 1300.252 0.018 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100423,9 +100490,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1281.055 0.019 +86: Performance: 1576.406 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100487,9 +100554,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1388.459 0.017 +86: Performance: 1545.946 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100552,9 +100619,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1048.612 0.023 +86: Performance: 1471.714 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -100617,9 +100684,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1296.694 0.019 +86: Performance: 1435.701 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -100682,12 +100749,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1666.376 0.014 +86: Performance: 1449.210 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1292 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1318 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -100740,9 +100807,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1145.944 0.021 +86: Performance: 1184.730 0.020 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100794,9 +100861,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1310.207 0.018 +86: Performance: 1344.227 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100850,9 +100917,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1418.838 0.017 +86: Performance: 1479.134 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100907,9 +100974,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1369.325 0.018 +86: Performance: 1431.697 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -100964,9 +101031,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1325.429 0.018 +86: Performance: 1375.747 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101023,16 +101090,16 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1365.077 0.018 +86: Performance: 1283.190 0.019 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1316 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17524 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1315 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (16979 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (17533 ms total) +86: [==========] 13 tests from 1 test suite ran. (16986 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 17.55 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 17.00 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -101103,18 +101170,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.0 +87: Time: 0.003 0.002 192.0 87: (ns/day) (hour/ns) -87: Performance: 1400.931 0.017 +87: Performance: 910.455 0.026 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101175,22 +101242,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.4%. +87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. -87: +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 3 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 193.9 +87: Time: 0.003 0.001 193.8 87: (ns/day) (hour/ns) -87: Performance: 975.240 0.025 +87: Performance: 1117.264 0.021 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101261,22 +101324,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 17 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: NOTE: 13 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 191.2 87: (ns/day) (hour/ns) -87: Performance: 1370.849 0.018 +87: Performance: 1646.337 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101348,12 +101411,12 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, +87: NOTE: 13 % of the run time was spent in domain decomposition, 87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: @@ -101361,9 +101424,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.4 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1877.085 0.013 +87: Performance: 1594.357 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101435,22 +101498,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.8 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1928.198 0.012 +87: Performance: 1569.378 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101522,25 +101585,25 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: NOTE: 13 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 191.2 87: (ns/day) (hour/ns) -87: Performance: 1459.510 0.016 +87: Performance: 1637.802 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1695 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1380 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -101602,22 +101665,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.4%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, +87: NOTE: 10 % of the run time was spent in domain decomposition, 87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.2 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1225.745 0.020 +87: Performance: 1234.712 0.019 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101678,22 +101741,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 1316.648 0.018 +87: Performance: 1446.998 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101756,9 +101819,9 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 12 % of the run time was spent in domain decomposition, @@ -101771,7 +101834,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1536.499 0.016 +87: Performance: 1593.120 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101835,22 +101898,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1415.740 0.017 +87: Performance: 1505.705 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -101914,22 +101977,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 12 % of the run time was spent in domain decomposition, 87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1425.733 0.017 +87: Performance: 1472.241 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -101993,12 +102056,12 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. +87: Average load imbalance: 0.7%. 87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, +87: NOTE: 13 % of the run time was spent in domain decomposition, 87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: @@ -102006,12 +102069,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.6 +87: Time: 0.002 0.001 190.4 87: (ns/day) (hour/ns) -87: Performance: 1544.976 0.016 +87: Performance: 1532.677 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1836 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1367 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -102073,22 +102136,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, +87: NOTE: 13 % of the run time was spent in domain decomposition, 87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1140.534 0.021 +87: Performance: 1261.125 0.019 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102149,22 +102212,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, +87: NOTE: 12 % of the run time was spent in domain decomposition, 87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1308.259 0.018 +87: Performance: 1409.263 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102227,22 +102290,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. +87: Average load imbalance: 2.8%. 87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: NOTE: 17 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1577.617 0.015 +87: Performance: 1761.680 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102306,9 +102369,9 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: NOTE: 12 % of the run time was spent in domain decomposition, @@ -102319,9 +102382,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 1583.497 0.015 +87: Performance: 1620.782 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102385,18 +102448,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 6.4%. +87: The balanceable part of the MD step is 17%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent in domain decomposition, +87: 2 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.7 +87: Time: 0.004 0.002 195.3 87: (ns/day) (hour/ns) -87: Performance: 1889.753 0.013 +87: Performance: 751.017 0.032 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102460,25 +102527,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. -87: +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.1 +87: Time: 0.001 0.001 189.5 87: (ns/day) (hour/ns) -87: Performance: 1742.496 0.014 +87: Performance: 1898.781 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1292 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1452 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -102534,9 +102597,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 193.7 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 962.442 0.025 +87: Performance: 1412.818 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102590,13 +102653,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1823.470 0.013 +87: Performance: 1672.484 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102661,9 +102721,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.9 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 2046.029 0.012 +87: Performance: 1769.523 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102729,9 +102789,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.9 +87: Time: 0.003 0.001 193.8 87: (ns/day) (hour/ns) -87: Performance: 1886.281 0.013 +87: Performance: 1006.797 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -102797,9 +102857,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 194.5 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 829.430 0.029 +87: Performance: 1750.417 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -102867,10 +102927,10 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1453.999 0.017 +87: Performance: 1659.419 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1335 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1308 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -102926,9 +102986,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.1 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1212.119 0.020 +87: Performance: 1322.300 0.018 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102983,9 +103043,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1266.309 0.019 +87: Performance: 1553.156 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103042,9 +103102,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1626.345 0.015 +87: Performance: 1758.662 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103102,9 +103162,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1386.740 0.017 +87: Performance: 1465.761 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103164,7 +103224,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1350.267 0.018 +87: Performance: 1459.338 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103222,12 +103282,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1322.016 0.018 +87: Performance: 1468.556 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1389 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1390 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -103283,9 +103343,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 1179.738 0.020 +87: Performance: 1407.653 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103340,9 +103400,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1198.909 0.020 +87: Performance: 1493.839 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103398,10 +103458,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.001 0.001 188.4 87: (ns/day) (hour/ns) -87: Performance: 1495.471 0.016 +87: Performance: 1923.983 0.012 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103459,9 +103522,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.4 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1379.443 0.017 +87: Performance: 1473.474 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -103519,9 +103582,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.5 +87: Time: 0.002 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 1540.534 0.016 +87: Performance: 1808.482 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -103579,12 +103642,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1448.529 0.017 +87: Performance: 1449.210 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1429 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1301 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -103640,9 +103703,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.7 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 1240.555 0.019 +87: Performance: 1430.368 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103697,9 +103760,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.7 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1249.360 0.019 +87: Performance: 1360.705 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103764,9 +103827,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.4 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1481.268 0.016 +87: Performance: 1565.788 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103832,9 +103895,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1504.051 0.016 +87: Performance: 1500.571 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -103899,14 +103962,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 2 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1227.088 0.020 +87: Performance: 1499.658 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -103972,12 +104031,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1784.128 0.013 +87: Performance: 1486.271 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1412 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1370 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -104033,9 +104092,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 194.2 +87: Time: 0.002 0.001 192.6 87: (ns/day) (hour/ns) -87: Performance: 937.828 0.026 +87: Performance: 1299.292 0.018 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104090,9 +104149,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.2 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1317.070 0.018 +87: Performance: 1618.015 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104149,9 +104208,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1408.619 0.017 +87: Performance: 1831.874 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104208,14 +104267,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 25 % of the run time was spent in domain decomposition, -87: 2 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.1 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 1120.821 0.021 +87: Performance: 1674.302 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104273,9 +104328,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.2 +87: Time: 0.002 0.001 190.9 87: (ns/day) (hour/ns) -87: Performance: 1391.124 0.017 +87: Performance: 1661.657 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104332,13 +104387,17 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 73 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.3 +87: Time: 0.017 0.008 198.8 87: (ns/day) (hour/ns) -87: Performance: 1388.146 0.017 +87: Performance: 174.848 0.137 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1411 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1788 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -104394,9 +104453,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1206.895 0.020 +87: Performance: 1193.682 0.020 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104451,9 +104510,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.0 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1327.714 0.018 +87: Performance: 1361.758 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104510,9 +104569,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.0 +87: Time: 0.002 0.001 191.5 87: (ns/day) (hour/ns) -87: Performance: 1445.131 0.017 +87: Performance: 1401.887 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104570,9 +104629,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.2 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 240.803 0.100 +87: Performance: 1396.802 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -104630,9 +104689,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1610.613 0.015 +87: Performance: 1340.717 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -104690,12 +104749,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.002 0.001 190.9 87: (ns/day) (hour/ns) -87: Performance: 1711.752 0.014 +87: Performance: 1398.387 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1555 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1412 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -104757,18 +104816,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 5 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 190.9 +87: Time: 0.003 0.002 188.4 87: (ns/day) (hour/ns) -87: Performance: 1015.343 0.024 +87: Performance: 860.538 0.028 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104829,18 +104888,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 5 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.003 0.001 188.1 87: (ns/day) (hour/ns) -87: Performance: 1179.851 0.020 +87: Performance: 1020.219 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104911,15 +104970,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 186.6 +87: Time: 0.003 0.001 186.7 87: (ns/day) (hour/ns) -87: Performance: 685.501 0.035 +87: Performance: 1078.252 0.022 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104991,15 +105050,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. +87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.9 +87: Time: 0.003 0.001 186.8 87: (ns/day) (hour/ns) -87: Performance: 1260.608 0.019 +87: Performance: 1072.527 0.022 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105071,15 +105130,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 190.5 +87: Time: 0.003 0.002 188.5 87: (ns/day) (hour/ns) -87: Performance: 1102.370 0.022 +87: Performance: 929.060 0.026 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105151,18 +105213,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. +87: Average load imbalance: 1.5%. 87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 191.2 +87: Time: 0.003 0.001 187.0 87: (ns/day) (hour/ns) -87: Performance: 1070.849 0.022 +87: Performance: 1057.976 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1354 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1388 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -105224,18 +105286,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. -87: +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 60%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: -87: NOTE: 6 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.5 +87: Time: 0.003 0.002 188.8 87: (ns/day) (hour/ns) -87: Performance: 937.258 0.026 +87: Performance: 835.335 0.029 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105296,15 +105355,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 187.7 +87: Time: 0.003 0.001 188.2 87: (ns/day) (hour/ns) -87: Performance: 809.167 0.030 +87: Performance: 983.335 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105367,15 +105429,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 187.2 +87: Time: 0.003 0.001 186.9 87: (ns/day) (hour/ns) -87: Performance: 835.278 0.029 +87: Performance: 1061.256 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105439,18 +105501,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 190.5 +87: Time: 0.003 0.002 187.8 87: (ns/day) (hour/ns) -87: Performance: 1119.294 0.021 +87: Performance: 962.142 0.025 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -105514,15 +105576,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.008 116.9 +87: Time: 0.003 0.001 186.2 87: (ns/day) (hour/ns) -87: Performance: 187.600 0.128 +87: Performance: 999.853 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -105586,18 +105648,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 187.6 +87: Time: 0.003 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 906.303 0.026 +87: Performance: 991.805 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1883 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1434 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -105653,9 +105715,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 187.3 +87: Time: 0.005 0.002 190.5 87: (ns/day) (hour/ns) -87: Performance: 890.195 0.027 +87: Performance: 609.960 0.039 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105709,10 +105771,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.231 0.115 199.8 +87: Time: 0.002 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 12.726 1.886 +87: Performance: 1128.417 0.021 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105777,9 +105842,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 185.0 +87: Time: 0.003 0.001 186.1 87: (ns/day) (hour/ns) -87: Performance: 1011.592 0.024 +87: Performance: 1059.523 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105845,9 +105910,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 185.5 +87: Time: 0.003 0.001 184.9 87: (ns/day) (hour/ns) -87: Performance: 1066.585 0.023 +87: Performance: 997.425 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -105913,9 +105978,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 183.3 +87: Time: 0.003 0.001 186.0 87: (ns/day) (hour/ns) -87: Performance: 993.164 0.024 +87: Performance: 1029.081 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -105981,12 +106046,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 185.4 +87: Time: 0.003 0.001 187.0 87: (ns/day) (hour/ns) -87: Performance: 996.779 0.024 +87: Performance: 1028.308 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2050 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1387 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -106042,9 +106107,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 187.1 +87: Time: 0.003 0.002 186.8 87: (ns/day) (hour/ns) -87: Performance: 848.625 0.028 +87: Performance: 842.302 0.028 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106099,9 +106164,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 186.1 +87: Time: 0.003 0.002 186.0 87: (ns/day) (hour/ns) -87: Performance: 963.798 0.025 +87: Performance: 940.262 0.026 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106158,9 +106223,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 185.6 +87: Time: 0.003 0.001 186.2 87: (ns/day) (hour/ns) -87: Performance: 1006.880 0.024 +87: Performance: 1000.096 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106218,9 +106283,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 186.2 +87: Time: 0.002 0.001 188.9 87: (ns/day) (hour/ns) -87: Performance: 1014.340 0.024 +87: Performance: 1136.326 0.021 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106278,9 +106343,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 187.0 +87: Time: 0.003 0.002 185.2 87: (ns/day) (hour/ns) -87: Performance: 993.804 0.024 +87: Performance: 961.841 0.025 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106338,18 +106403,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 185.9 +87: Time: 0.003 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 922.245 0.026 +87: Performance: 1036.526 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1661 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (20309 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1330 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (18315 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (20318 ms total) +87: [==========] 13 tests from 1 test suite ran. (18322 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 20.33 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 18.34 sec test 88 Start 88: MdrunFEPTests @@ -106415,13 +106480,10 @@ 88: 88: Writing final coordinates. 88: -88: NOTE: 11 % of the run time was spent in pair search, -88: you might want to increase nstlist (this has no effect on accuracy) -88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.062 0.031 199.7 +88: Time: 0.008 0.004 198.0 88: (ns/day) (hour/ns) -88: Performance: 47.637 0.504 +88: Performance: 363.243 0.066 88: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -106441,10 +106503,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.004 0.002 192.2 +88: Time: 0.005 0.002 193.2 88: (ns/day) (hour/ns) -88: Performance: 375.748 0.064 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (62 ms) +88: Performance: 325.726 0.074 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (30 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -106502,11 +106564,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.003 0.001 194.5 +88: Time: 0.004 0.002 196.4 88: (ns/day) (hour/ns) -88: Performance: 133.772 0.179 +88: Performance: 86.862 0.276 88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (16 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (79 ms total) +88: [----------] 2 tests from ExpandedEnsembleTest (48 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -106553,7 +106615,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 2147412363 +88: Setting the LD random seed to -402745473 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -106593,13 +106655,17 @@ 88: 88: Writing final coordinates. 88: +88: NOTE: 0 % of the run time was spent in domain decomposition, +88: 22 % of the run time was spent in pair search, +88: you might want to increase nstlist (this has no effect on accuracy) +88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.099 0.049 199.8 +88: Time: 0.105 0.053 199.8 88: (ns/day) (hour/ns) -88: Performance: 36.704 0.654 +88: Performance: 34.470 0.696 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9799 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (10015 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -106644,7 +106710,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -943719492 +88: Setting the LD random seed to -69210825 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -106685,11 +106751,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.059 0.030 199.6 +88: Time: 0.050 0.025 199.6 88: (ns/day) (hour/ns) -88: Performance: 60.926 0.394 +88: Performance: 72.334 0.332 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (114 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (101 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -106742,7 +106808,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1018924846 +88: Setting the LD random seed to -571286273 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -106783,11 +106849,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.057 0.029 199.6 +88: Time: 0.039 0.019 199.5 88: (ns/day) (hour/ns) -88: Performance: 63.419 0.378 +88: Performance: 93.760 0.256 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (104 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (96 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -106826,7 +106892,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -687884385 +88: Setting the LD random seed to -35652355 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -106912,11 +106978,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.059 0.030 199.6 +88: Time: 0.042 0.021 199.5 88: (ns/day) (hour/ns) -88: Performance: 61.184 0.392 +88: Performance: 86.168 0.279 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12208 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12528 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -106955,7 +107021,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -306749489 +88: Setting the LD random seed to -1356861441 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -107045,11 +107111,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.051 0.026 199.6 +88: Time: 0.048 0.024 199.5 88: (ns/day) (hour/ns) -88: Performance: 70.866 0.339 +88: Performance: 74.899 0.320 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (44 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (42 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -107099,7 +107165,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to -406967395 +88: Setting the LD random seed to 1991571447 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107140,11 +107206,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.622 0.311 200.0 +88: Time: 0.502 0.251 200.0 88: (ns/day) (hour/ns) -88: Performance: 28.043 0.856 +88: Performance: 34.781 0.690 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (395 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (329 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -107244,7 +107310,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1912997409 +88: Setting the LD random seed to -75635393 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107282,16 +107348,12 @@ 88: 88: Writing final coordinates. 88: -88: NOTE: 15 % of the run time was spent in domain decomposition, -88: 6 % of the run time was spent in pair search, -88: you might want to increase nstlist (this has no effect on accuracy) -88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.100 0.050 199.8 +88: Time: 0.070 0.035 199.7 88: (ns/day) (hour/ns) -88: Performance: 36.366 0.660 +88: Performance: 51.603 0.465 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (148 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (116 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -107397,7 +107459,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1307568111 +88: Setting the LD random seed to -82315402 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107436,11 +107498,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.080 0.040 199.7 +88: Time: 0.074 0.037 199.7 88: (ns/day) (hour/ns) -88: Performance: 45.089 0.532 +88: Performance: 49.160 0.488 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (114 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (118 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -107480,7 +107542,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 2139028151 +88: Setting the LD random seed to 1542381109 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107519,11 +107581,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.019 0.010 198.8 +88: Time: 0.459 0.230 199.9 88: (ns/day) (hour/ns) -88: Performance: 186.350 0.129 +88: Performance: 7.898 3.039 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (89 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (322 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -107561,11 +107623,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.282 0.141 199.9 +88: Time: 0.182 0.091 199.9 88: (ns/day) (hour/ns) -88: Performance: 12.870 1.865 +88: Performance: 19.895 1.206 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -17326297 +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -469762185 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107600,7 +107662,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.90 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (212 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (183 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -107648,7 +107710,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -280068628 +88: Setting the LD random seed to 2142713014 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107687,11 +107749,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.154 0.077 199.9 +88: Time: 0.051 0.026 199.6 88: (ns/day) (hour/ns) -88: Performance: 23.585 1.018 +88: Performance: 70.425 0.341 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (171 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (100 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -107739,7 +107801,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 2010643966 +88: Setting the LD random seed to -1695547401 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107778,17 +107840,17 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.022 0.011 199.1 +88: Time: 0.020 0.010 199.1 88: (ns/day) (hour/ns) -88: Performance: 163.445 0.147 +88: Performance: 177.186 0.135 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (91 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23497 ms total) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (86 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (24042 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (23593 ms total) +88: [==========] 14 tests from 2 test suites ran. (24104 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 23.61 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 24.12 sec test 89 Start 89: MdrunPullTests @@ -107846,15 +107908,12 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 13 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 198.9 +89: Time: 0.026 0.013 199.3 89: (ns/day) (hour/ns) -89: Performance: 207.984 0.115 +89: Performance: 137.295 0.175 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (257 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (230 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -107907,11 +107966,11 @@ 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 198.9 +89: Time: 0.017 0.009 199.0 89: (ns/day) (hour/ns) -89: Performance: 210.749 0.114 +89: Performance: 212.604 0.113 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (233 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (212 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -107964,11 +108023,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.031 0.016 199.3 +89: Time: 0.032 0.016 199.4 89: (ns/day) (hour/ns) -89: Performance: 114.907 0.209 +89: Performance: 112.181 0.214 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (258 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (220 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108020,17 +108079,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.028 0.014 199.2 +89: Time: 0.032 0.016 199.3 89: (ns/day) (hour/ns) -89: Performance: 131.022 0.183 +89: Performance: 114.628 0.209 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (245 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (994 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (216 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (880 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1002 ms total) +89: [==========] 4 tests from 1 test suite ran. (888 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.02 sec +89/92 Test #89: MdrunPullTests ............................ Passed 0.90 sec test 90 Start 90: MdrunRotationTests @@ -108073,7 +108132,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1207988749 +90: Setting the LD random seed to -817375489 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108092,13 +108151,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.005 0.002 196.6 +90: Time: 0.004 0.002 196.2 90: (ns/day) (hour/ns) -90: Performance: 1959.261 0.012 +90: Performance: 2100.331 0.011 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (9 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (13 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108131,7 +108190,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -134832199 +90: Setting the LD random seed to -1711345667 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108150,13 +108209,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 192.4 +90: Time: 0.005 0.002 196.1 90: (ns/day) (hour/ns) -90: Performance: 5473.183 0.004 +90: Performance: 1872.061 0.013 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (6 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108189,7 +108248,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1051847323 +90: Setting the LD random seed to -50824203 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108208,13 +108267,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.9 +90: Time: 0.002 0.001 193.1 90: (ns/day) (hour/ns) -90: Performance: 3907.957 0.006 +90: Performance: 4687.604 0.005 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108247,7 +108306,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -104857681 +90: Setting the LD random seed to -18909249 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108266,9 +108325,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.0 +90: Time: 0.002 0.001 193.2 90: (ns/day) (hour/ns) -90: Performance: 4974.701 0.005 +90: Performance: 4497.415 0.005 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108305,7 +108364,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -321001005 +90: Setting the LD random seed to -152044037 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108324,9 +108383,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 194.3 +90: Time: 0.003 0.001 194.4 90: (ns/day) (hour/ns) -90: Performance: 3573.709 0.007 +90: Performance: 3351.862 0.007 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108363,7 +108422,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -276843537 +90: Setting the LD random seed to -563512481 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108382,13 +108441,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 192.6 +90: Time: 0.002 0.001 192.5 90: (ns/day) (hour/ns) -90: Performance: 5106.821 0.005 +90: Performance: 4067.379 0.006 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (12 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108421,7 +108480,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1151381505 +90: Setting the LD random seed to 1562859439 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108440,13 +108499,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 192.7 +90: Time: 0.002 0.001 193.0 90: (ns/day) (hour/ns) -90: Performance: 5377.902 0.004 +90: Performance: 4644.853 0.005 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (7 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108479,7 +108538,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1079115961 +90: Setting the LD random seed to -1619296625 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108498,13 +108557,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 194.2 +90: Time: 0.002 0.001 192.5 90: (ns/day) (hour/ns) -90: Performance: 3520.301 0.007 +90: Performance: 5468.418 0.004 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (6 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108537,7 +108596,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1629759643 +90: Setting the LD random seed to 2139092727 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108556,13 +108615,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.008 0.004 197.7 +90: Time: 0.008 0.004 197.9 90: (ns/day) (hour/ns) -90: Performance: 1114.842 0.022 +90: Performance: 1144.916 0.021 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (11 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108595,7 +108654,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -33686021 +90: Setting the LD random seed to -262677 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108614,13 +108673,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 195.9 +90: Time: 0.003 0.002 196.2 90: (ns/day) (hour/ns) -90: Performance: 2148.953 0.011 +90: Performance: 2586.708 0.009 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (10 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108653,7 +108712,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -616597003 +90: Setting the LD random seed to 1543170026 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108672,9 +108731,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 196.1 +90: Time: 0.003 0.002 196.2 90: (ns/day) (hour/ns) -90: Performance: 2123.765 0.011 +90: Performance: 2543.073 0.009 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108711,7 +108770,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2106589141 +90: Setting the LD random seed to -713343511 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108730,19 +108789,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 196.2 +90: Time: 0.004 0.002 195.8 90: (ns/day) (hour/ns) -90: Performance: 2183.312 0.011 +90: Performance: 2494.265 0.010 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (9 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (102 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (11 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (112 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (110 ms total) +90: [==========] 12 tests from 1 test suite ran. (120 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.13 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.14 sec test 91 Start 91: MdrunSimulatorComparison @@ -108755,7 +108814,7 @@ 91: 91: YOU HAVE 82 DISABLED TESTS 91: -91/92 Test #91: MdrunSimulatorComparison .................. Passed 0.02 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 0.01 sec test 92 Start 92: MdrunVirtualSiteTests @@ -108825,24 +108884,30 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.8%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.3%. +92: Average load imbalance: 19.1%. +92: The balanceable part of the MD step is 39%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 7.4%. +92: +92: NOTE: 7.4 % of the available CPU time was lost due to load imbalance +92: in the domain decomposition. +92: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +92: You can also consider manually changing the decomposition (option -dd); +92: e.g. by using fewer domains along the box dimension in which there is +92: considerable inhomogeneity in the simulated system. 92: -92: -92: NOTE: 39 % of the run time was spent communicating energies, +92: NOTE: 36 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.004 0.002 194.7 +92: Time: 0.003 0.002 194.9 92: (ns/day) (hour/ns) -92: Performance: 408.146 0.059 +92: Performance: 440.653 0.054 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: trr version: GMX_trn_file (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -108897,23 +108962,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.7%. -92: The balanceable part of the MD step is 35%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.6%. +92: Average load imbalance: 1.2%. +92: The balanceable part of the MD step is 34%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.4%. 92: 92: -92: NOTE: 31 % of the run time was spent communicating energies, +92: NOTE: 32 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.5 +92: Time: 0.002 0.001 191.8 92: (ns/day) (hour/ns) -92: Performance: 724.776 0.033 +92: Performance: 637.446 0.038 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (6 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (9 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -108969,23 +109034,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.0%. -92: The balanceable part of the MD step is 35%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.3%. +92: Average load imbalance: 0.4%. +92: The balanceable part of the MD step is 37%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.1%. 92: 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 26 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.3 +92: Time: 0.002 0.001 190.2 92: (ns/day) (hour/ns) -92: Performance: 782.132 0.031 +92: Performance: 949.488 0.025 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (7 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -109047,18 +109112,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 31 % of the run time was spent communicating energies, +92: NOTE: 34 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.1 +92: Time: 0.002 0.001 191.8 92: (ns/day) (hour/ns) -92: Performance: 843.744 0.028 +92: Performance: 674.349 0.036 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (12 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -109120,18 +109185,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 33 % of the run time was spent communicating energies, +92: NOTE: 30 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.7 +92: Time: 0.002 0.001 189.5 92: (ns/day) (hour/ns) -92: Performance: 612.947 0.039 +92: Performance: 855.585 0.028 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (11 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -109193,18 +109258,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 25 % of the run time was spent communicating energies, +92: NOTE: 38 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.8 +92: Time: 0.004 0.002 194.3 92: (ns/day) (hour/ns) -92: Performance: 839.077 0.029 +92: Performance: 411.830 0.058 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -109271,18 +109336,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 26 % of the run time was spent communicating energies, +92: NOTE: 31 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.7 +92: Time: 0.002 0.001 189.6 92: (ns/day) (hour/ns) -92: Performance: 871.008 0.028 +92: Performance: 880.770 0.027 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -109349,18 +109414,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 31 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 187.7 +92: Time: 0.002 0.001 189.0 92: (ns/day) (hour/ns) -92: Performance: 1027.565 0.023 +92: Performance: 868.226 0.028 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (35 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -109427,18 +109492,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 187.7 +92: Time: 0.001 0.001 188.2 92: (ns/day) (hour/ns) -92: Performance: 1020.971 0.024 +92: Performance: 1022.732 0.023 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (12 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -109494,23 +109559,27 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.5%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.2%. +92: Average load imbalance: 3.4%. +92: The balanceable part of the MD step is 9%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.3%. 92: 92: -92: NOTE: 26 % of the run time was spent communicating energies, +92: NOTE: 3 % of the run time was spent in domain decomposition, +92: 13 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) +92: +92: NOTE: 33 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.2 +92: Time: 0.008 0.004 197.5 92: (ns/day) (hour/ns) -92: Performance: 814.355 0.029 +92: Performance: 198.708 0.121 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (6 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (321 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -109565,23 +109634,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.6%. +92: Average load imbalance: 1.1%. 92: The balanceable part of the MD step is 41%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.3%. +92: Part of the total run time spent waiting due to load imbalance: 0.5%. 92: 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 188.6 +92: Time: 0.002 0.001 190.4 92: (ns/day) (hour/ns) -92: Performance: 891.483 0.027 +92: Performance: 863.171 0.028 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (6 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -109645,18 +109714,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 33 % of the run time was spent communicating energies, +92: NOTE: 30 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.001 192.9 +92: Time: 0.002 0.001 190.7 92: (ns/day) (hour/ns) -92: Performance: 548.472 0.044 +92: Performance: 873.692 0.027 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (11 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -109718,18 +109787,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 30 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 188.8 +92: Time: 0.002 0.001 189.0 92: (ns/day) (hour/ns) -92: Performance: 989.680 0.024 +92: Performance: 906.725 0.026 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -109793,18 +109862,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 20 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.8 +92: Time: 0.003 0.001 194.1 92: (ns/day) (hour/ns) -92: Performance: 940.860 0.026 +92: Performance: 566.379 0.042 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (11 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -109870,14 +109939,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.2 +92: Time: 0.002 0.001 190.4 92: (ns/day) (hour/ns) -92: Performance: 932.787 0.026 +92: Performance: 829.579 0.029 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (26 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (11 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -109941,13 +110010,13 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 31 % of the run time was spent communicating energies, +92: NOTE: 30 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.2 +92: Time: 0.002 0.001 191.0 92: (ns/day) (hour/ns) -92: Performance: 728.499 0.033 +92: Performance: 960.816 0.025 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: @@ -110014,18 +110083,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 30 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.001 0.001 188.6 +92: Time: 0.002 0.001 190.9 92: (ns/day) (hour/ns) -92: Performance: 1027.241 0.023 +92: Performance: 903.961 0.027 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (9 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -110087,18 +110156,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 34 % of the run time was spent communicating energies, +92: NOTE: 30 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.3 +92: Time: 0.002 0.001 190.8 92: (ns/day) (hour/ns) -92: Performance: 642.342 0.037 +92: Performance: 843.853 0.028 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (192 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -110176,12 +110245,12 @@ 92: Core t (s) Wall t (s) (%) 92: Time: 0.002 0.001 191.1 92: (ns/day) (hour/ns) -92: Performance: 881.008 0.027 +92: Performance: 940.860 0.026 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (147 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -110241,18 +110310,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 30 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.9 +92: Time: 0.002 0.001 190.6 92: (ns/day) (hour/ns) -92: Performance: 755.937 0.032 +92: Performance: 938.288 0.026 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (27 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (11 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -110316,14 +110385,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.2 +92: Time: 0.002 0.001 190.6 92: (ns/day) (hour/ns) -92: Performance: 871.707 0.028 +92: Performance: 917.696 0.026 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (31 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -110336,25 +110405,25 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (646 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (570 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (653 ms total) +92: [==========] 37 tests from 2 test suites ran. (578 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.67 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.59 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 879.18 sec*proc (90 tests) -IntegrationTest = 786.68 sec*proc (29 tests) -MpiTest = 676.98 sec*proc (21 tests) -QuickGpuTest = 89.52 sec*proc (23 tests) -SlowGpuTest = 767.23 sec*proc (14 tests) -SlowTest = 87.34 sec*proc (14 tests) -UnitTest = 5.16 sec*proc (47 tests) +GTest = 861.09 sec*proc (90 tests) +IntegrationTest = 774.28 sec*proc (29 tests) +MpiTest = 656.25 sec*proc (21 tests) +QuickGpuTest = 83.43 sec*proc (23 tests) +SlowGpuTest = 752.87 sec*proc (14 tests) +SlowTest = 79.67 sec*proc (14 tests) +UnitTest = 7.14 sec*proc (47 tests) -Total Test time (real) = 343.02 sec +Total Test time (real) = 337.15 sec /usr/bin/make -j12 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.3 -B/build/reproducible-path/gromacs-2025.3/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 @@ -110371,120 +110440,120 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -[ 0%] Built target scanner +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/src/gtest-all.cc +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 0%] Built target mdrun_objlib +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 0%] Built target internal_rpc_xdr make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 0%] Built target energyanalysis -[ 1%] Built target tng_io_obj make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 2%] Built target release-version-info /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 1%] Built target release-version-info /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 2%] Built target lmfit_objlib -[ 2%] Built target mdrun_objlib -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 2%] Built target linearalgebra -[ 2%] Built target internal_rpc_xdr +[ 1%] Built target linearalgebra +[ 2%] Built target tng_io_obj +[ 2%] Built target scanner /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 2%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 2%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 2%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 5%] Built target thread_mpi +[ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 7%] Built target colvars_objlib -[ 8%] Built target pulling +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 6%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +[ 8%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -110517,12 +110586,12 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 61%] Built target gmxapi make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 61%] Built target gmxapi [ 62%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -110531,8 +110600,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. @@ -110603,184 +110672,214 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/testsystems.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests 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/build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/energyreader.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/naming.cpp.o -MF CMakeFiles/testutils-test.dir/naming.cpp.o.d -o CMakeFiles/testutils-test.dir/naming.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/tests/naming.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 64%] Built target utility-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/constr.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/moduletest.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/bias.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/terminationhelper.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" 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-I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 64%] Built target nblib_test_infrastructure +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/trajectorycomparison.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/tests/xvgtest_tests.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 64%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask128.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 64%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 64%] Built target testutils-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask32.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake cd 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mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/defaultinitializationallocator.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 64%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/tests/electricfield.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 64%] Built target testutils-test +[ 64%] Built target plumed_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/inmemoryserializer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 65%] Built target awh-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" @@ -110788,11 +110887,9 @@ /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/bonded.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 64%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevin.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/pairs.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" @@ -110800,29 +110897,17 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 66%] Built target nnpot_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 66%] Built target applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask128.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" @@ -110839,15 +110922,7 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 64%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" @@ -110855,9 +110930,28 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests/hashedmap.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestdata.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 66%] Built target onlinehelp-test-shared +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -110865,35 +110959,28 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests/haloexchange_mpi.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 67%] Built target domdec-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/parrinellorahman.cpp /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, gmx::LJCombinationRule)': /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp:94:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 94 | const LJCombinationRule ljCombinationRule) | ^ -[ 65%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 67%] Built target listed_forces-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmebsplinetest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevin.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 66%] Built target awh-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevintestdata.cpp /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ -110901,13 +110988,8 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests/fft.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevintestrunners.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 66%] Built target onlinehelp-test-shared +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/settle.cpp /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -110915,24 +110997,12 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 67%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 67%] Built target nbnxm-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" @@ -110940,13 +111010,18 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make 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src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/hardware/tests/cpuinfo.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrog.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesplinespreadtest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 67%] Built target nbnxm-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/shake.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" @@ -110964,15 +111055,11 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/boxmatrix.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 67%] Built target fft-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/densityfit.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" 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-DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdspan/tests/extensions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/tests/observablesreducer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 69%] Built target ewald-test +[ 67%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -111025,18 +111102,17 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 70%] Built target gpu_utils-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 70%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/densityfittingforce.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 71%] Built target mdspan-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -111092,10 +111168,8 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/physicalnodecommunicator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/range.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/pbcenums.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" @@ -111103,47 +111177,36 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/normaldistribution.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/seed.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 73%] Built target mdtypes-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/repeatingsection.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 73%] Built target restraintpotential-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/multidimarray.cpp -cd 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/uniformintdistribution.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/repeatingsection.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/pbcenums.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 75%] Built target restraintpotential-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/invertmatrix.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/normaldistribution.cpp /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" @@ -111152,9 +111215,6 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/tests/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/vectypes.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 75%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/textreader.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -111181,6 +111229,34 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 75%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/exclusionblocks.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 76%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/seed.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/threefry.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 76%] Built target timing-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/multidimarray.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/neldermead.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 76%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -111188,10 +111264,10 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 75%] Built target timing-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/optimization.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/uniformrealdistribution.cpp /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -111199,11 +111275,9 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/base.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 75%] Built target random-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/bootstrap_loadstore.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/paddedvector.cpp /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -111211,19 +111285,26 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 76%] Built target options-test +[ 78%] Built target options-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/symtab.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 78%] Built target pull-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" @@ -111231,13 +111312,7 @@ /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/entropy.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/idef.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_chi.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 76%] Built target pull-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar_math.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -111245,6 +111320,13 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/convparm.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 78%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -111252,19 +111334,9 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/genconf.cpp +[ 78%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -111272,7 +111344,8 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/editconf.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -111280,8 +111353,12 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 79%] Built target topology-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -111296,53 +111382,34 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 76%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests/expfit.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 78%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 78%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_integer.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 79%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 79%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 79%] Built target correlations-test +[ 80%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -111350,9 +111417,12 @@ /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/energyterm.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 80%] Built target pdb2gmx3-test +[ 80%] Built target gmxana-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -111361,8 +111431,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/dump.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/make_ndx.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 82%] Built target correlations-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" @@ -111370,27 +111443,7 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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C++17 is enabled changed to match C++14 in GCC 10.1 - 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) - | ^~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/confio.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 82%] Built target tool-test-with-leaks -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_vector_operations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/filemd5.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/register.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 82%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/filetypes.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/convert-tpr.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 82%] Built target analysisdata-test-shared +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/swapcoords.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 85%] Built target simd-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -111506,16 +111581,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/dispersion_correction.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target gmxpreprocess-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/exactcontinuation.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/testmodule.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/swapcoords.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 87%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/timecontrol.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target mdrun-modules-test +[ 87%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -111523,19 +111601,7 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freezegroups.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/fileioxdrserializer.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -111543,7 +111609,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/orires.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/tngio.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 87%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -111551,15 +111623,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/normalmodes.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freezegroups.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/xvgio.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -111567,11 +111635,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/domain_decomposition.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/timecontrol.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 87%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp 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/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT 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mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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"CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 87%] Built target selection-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisimtest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 87%] Built target mdrun-tpi-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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/build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/rerun.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 87%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -111615,9 +111689,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pmetest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 88%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 88%] Built target mdrun-multisim-test @@ -111642,15 +111715,7 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 88%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" @@ -111658,22 +111723,30 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 88%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" -[ 88%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_coupling.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 88%] Built target mdrun-mpi-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_coupling.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 89%] Built target mdrun-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 89%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -111681,11 +111754,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/expandedensemble.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 89%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -111693,10 +111761,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 89%] Built target mdrun-multisim-replex-test +[ 89%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -111704,14 +111773,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 89%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -111719,11 +111785,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simulator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 [ 89%] Built target mdrun-coordination-basic-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -111739,10 +111806,6 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/restraint.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -[ 89%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -111750,25 +111813,39 @@ /usr/bin/make -f 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests/workflow.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 89%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" [ 89%] Built target mdrun-coordination-constraints-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 91%] Built target workflow-details-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -111776,37 +111853,28 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem 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CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/interactions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 91%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +[ 92%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 91%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include 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mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 92%] Built target mdrun-rotation-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -111814,45 +111882,60 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/bondtypes.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/particletype.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 92%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/helpers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include 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-o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 92%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 93%] Built target mdrun-fep-test -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/util/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/simstate.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/listedtesthelpers.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 93%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/system.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 93%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 93%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 93%] Built target nblib-integration-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -111860,13 +111943,15 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/conversions.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/kernels.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/transformations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 93%] Built target gmxapi-test +[ 93%] Built target nblib-util-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -111874,22 +111959,7 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -111897,10 +111967,6 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineparser.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/conversions.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -111908,6 +111974,9 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -111915,26 +111984,9 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 93%] Built target plumed_md-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/average.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 93%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/histogram.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 94%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -111942,22 +111994,41 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 94%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/transformations.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 94%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/average.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 94%] Built target plumed_md-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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'/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 96%] Built target nblib-setup-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.cpp /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -111966,9 +112037,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp [ 96%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/gyrate.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/hbond.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/msd.cpp @@ -111976,24 +112045,24 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/rdf.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/sasa.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/select.cpp -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/scattering.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 97%] Built target commandline-test +[ 97%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/scattering.cpp cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/unionfind.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 97%] Built target analysisdata-test -cd 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 98%] Built target nblib-listed-forces-test +[ 98%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -112063,7 +112132,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -47448107 +1: Setting the LD random seed to -271581185 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112088,10 +112157,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.1 +1: Time: 0.002 0.001 191.9 1: (ns/day) (hour/ns) -1: Performance: 491.748 0.049 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (351 ms) +1: Performance: 499.969 0.048 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (332 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112123,7 +112192,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -67439681 +1: Setting the LD random seed to -151029761 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112148,10 +112217,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 189.6 +1: Time: 0.002 0.001 189.9 1: (ns/day) (hour/ns) -1: Performance: 609.462 0.039 -1: [ OK ] GmxApiTest.RunnerBasicMD (356 ms) +1: Performance: 621.594 0.039 +1: [ OK ] GmxApiTest.RunnerBasicMD (338 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112187,7 +112256,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -28442817 +1: Setting the LD random seed to -1414337173 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112212,9 +112281,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.2 +1: Time: 0.002 0.001 192.9 1: (ns/day) (hour/ns) -1: Performance: 3153.737 0.008 +1: Performance: 3065.285 0.008 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -112232,10 +112301,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.3 +1: Time: 0.003 0.001 193.5 1: (ns/day) (hour/ns) -1: Performance: 3292.041 0.007 -1: [ OK ] GmxApiTest.RunnerReinitialize (338 ms) +1: Performance: 2547.312 0.009 +1: [ OK ] GmxApiTest.RunnerReinitialize (360 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112267,7 +112336,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -42164247 +1: Setting the LD random seed to -33767697 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112291,13 +112360,10 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 16 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.035 0.018 199.2 +1: Time: 0.001 0.001 188.0 1: (ns/day) (hour/ns) -1: Performance: 28.478 0.843 +1: Performance: 830.089 0.029 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -112335,15 +112401,12 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 18 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.032 0.016 199.5 +1: Time: 0.002 0.001 194.4 1: (ns/day) (hour/ns) -1: Performance: 31.129 0.771 +1: Performance: 500.676 0.048 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (386 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (331 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -112377,7 +112440,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -1939912797 +1: Setting the LD random seed to -1349027846 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112405,9 +112468,9 @@ 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.071 0.035 199.7 +1: Time: 0.069 0.035 199.7 1: (ns/day) (hour/ns) -1: Performance: 23.853 1.006 +1: Performance: 24.247 0.990 1: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 @@ -112424,14 +112487,14 @@ 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: -1: NOTE: 33 % of the run time was spent in pair search, +1: NOTE: 31 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.032 0.016 198.8 +1: Time: 0.032 0.016 199.4 1: (ns/day) (hour/ns) -1: Performance: 21.198 1.132 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (428 ms) +1: Performance: 20.962 1.145 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (427 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112450,7 +112513,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to 1071312125 +1: Setting the LD random seed to -1099104275 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112471,17 +112534,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (322 ms) +1: [ OK ] GmxApiTest.SystemConstruction (308 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (2184 ms total) +1: [----------] 9 tests from GmxApiTest (2099 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (2193 ms total) +1: [==========] 9 tests from 1 test suite ran. (2107 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 2.23 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 2.14 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -112509,7 +112572,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 2144752107 +2: Setting the LD random seed to -308294817 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -112530,7 +112593,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (328 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (353 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -112549,7 +112612,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -1628746769 +2: Setting the LD random seed to 1960828799 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -112570,13 +112633,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (327 ms) -2: [----------] 2 tests from GmxApiTest (655 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (322 ms) +2: [----------] 2 tests from GmxApiTest (679 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (663 ms total) +2: [==========] 2 tests from 1 test suite ran. (694 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.68 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.71 sec test 3 Start 3: NbLibListedForcesTests @@ -112601,8 +112664,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (15 ms) -3: [----------] 8 tests from NBlibTest (17 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) +3: [----------] 8 tests from NBlibTest (15 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -112611,8 +112674,8 @@ 3: 3: [----------] 1 test from FourCenter 3: [ RUN ] FourCenter.ListedForcesProperDihedralTest -3: [ OK ] FourCenter.ListedForcesProperDihedralTest (0 ms) -3: [----------] 1 test from FourCenter (0 ms total) +3: [ OK ] FourCenter.ListedForcesProperDihedralTest (1 ms) +3: [----------] 1 test from FourCenter (1 ms total) 3: 3: [----------] 7 tests from ThreeCenter 3: [ RUN ] ThreeCenter.ListedForcesG96AngleTest @@ -112629,7 +112692,7 @@ 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -3: [----------] 7 tests from ThreeCenter (1 ms total) +3: [----------] 7 tests from ThreeCenter (0 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -112659,8 +112722,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (1 ms) -3: [----------] 1 test from LinearChainDataFixture (2 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (9 ms) +3: [----------] 1 test from LinearChainDataFixture (9 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -112740,9 +112803,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (24 ms total) +3: [==========] 44 tests from 22 test suites ran. (29 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.04 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.05 sec test 4 Start 4: NbLibSamplesTestArgon @@ -112813,9 +112876,9 @@ 6: [----------] 10 tests from NblibTraitsUtils (0 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 16 tests from 2 test suites ran. (1 ms total) +6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/92 Test #6: NbLibUtilTests ............................ Passed 0.02 sec + 6/92 Test #6: NbLibUtilTests ............................ Passed 0.01 sec test 7 Start 7: NbLibSetupTests @@ -112909,7 +112972,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (2 ms total) +7: [----------] 41 tests from NBlibTest (1 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -112997,7 +113060,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (9 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (11 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -113043,7 +113106,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (10 ms) +8: [ OK ] TprReaderTest.Spc2Reads (7 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -113079,7 +113142,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (6 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -113116,12 +113179,12 @@ 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.FCfromTprDataWorks (4 ms) -8: [----------] 4 tests from TprReaderTest (34 ms total) +8: [----------] 4 tests from TprReaderTest (29 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (42 ms total) +8: [==========] 4 tests from 1 test suite ran. (38 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.06 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.05 sec test 9 Start 9: NbLibIntegrationTests @@ -113223,7 +113286,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -113332,7 +113395,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (2 ms total) +11: [----------] 37 tests from ReferenceDataTest (5 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -113374,9 +113437,9 @@ 11: [----------] 4 tests from XvgTests (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (5 ms total) +11: [==========] 75 tests from 7 test suites ran. (9 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -113387,13 +113450,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (8 ms) +12: [----------] 1 test from MpiSelfTest (10 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (2 ms total) +12: [==========] 1 test from 1 test suite ran. (10 ms total) 12: [ PASSED ] 1 test. -12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec +12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.02 sec test 13 Start 13: UtilityUnitTests @@ -114076,12 +114139,12 @@ 13: [ RUN ] TreeValueTransformTest.ObjectFromString 13: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings -13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) +13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (2 ms) 13: [ RUN ] TreeValueTransformTest.ScopedTransformRules 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (0 ms total) +13: [----------] 7 tests from TreeValueTransformTest (2 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -114438,7 +114501,7 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (6 ms total) +13: [==========] 420 tests from 65 test suites ran. (9 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST @@ -114456,13 +114519,13 @@ 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (5 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (5 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (6 ms total) 14: [ PASSED ] 2 tests. -14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec +14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -114557,7 +114620,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (9 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 @@ -114616,7 +114679,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (17 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (21 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -114634,9 +114697,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (18 ms total) +15: [==========] 78 tests from 2 test suites ran. (22 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.04 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.05 sec test 16 Start 16: MdlibUnitTest @@ -114675,7 +114738,7 @@ 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew -16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (1 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY @@ -114684,7 +114747,7 @@ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -16: [----------] 6 tests from CalcvirTest (2 ms total) +16: [----------] 6 tests from CalcvirTest (0 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages @@ -114792,7 +114855,7 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (1 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 @@ -114802,9 +114865,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (12 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (7 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (11 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -114833,15 +114896,15 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (31 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (18 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (5 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) @@ -114849,26 +114912,26 @@ 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (6 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (2 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (28 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (16 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -114919,7 +114982,7 @@ 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) +16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (1 ms total) 16: 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -115036,7 +115099,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (4 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -115050,9 +115113,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (4 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -115062,16 +115125,16 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (2 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (23 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (15 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -115354,7 +115417,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (13 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -115637,7 +115700,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (20 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -115920,7 +115983,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (24 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -116203,7 +116266,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (29 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -116486,7 +116549,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (35 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -116576,7 +116639,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 @@ -116769,7 +116832,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (33 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (6 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -116789,21 +116852,21 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) -16: [----------] 13 tests from WithParameters/SettleTest (14 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) +16: [----------] 13 tests from WithParameters/SettleTest (6 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (264 ms total) +16: [==========] 1032 tests from 27 test suites ran. (94 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.39 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.20 sec test 17 Start 17: AwhTest @@ -116833,10 +116896,10 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (1 ms) +17: [ OK ] BiasSharingTest.SharingWorks (70 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (116 ms) -17: [----------] 2 tests from BiasSharingTest (119 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (3 ms) +17: [----------] 2 tests from BiasSharingTest (74 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering @@ -116862,7 +116925,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (5 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (2 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -116878,28 +116941,28 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (19 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (15 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (1 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (16 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (20 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (170 ms total) +17: [==========] 27 tests from 10 test suites ran. (110 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.18 sec +17/92 Test #17: AwhTest ................................... Passed 0.12 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -116959,7 +117022,7 @@ 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec +18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -117004,7 +117067,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -1126333009 +19: Setting the LD random seed to -134824329 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117017,7 +117080,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -117042,7 +117105,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -1353458827 +19: Setting the LD random seed to 2122311655 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117055,7 +117118,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -117080,7 +117143,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -143724673 +19: Setting the LD random seed to -50357890 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117093,7 +117156,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -117118,7 +117181,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -75530244 +19: Setting the LD random seed to -1510944771 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117140,7 +117203,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (13 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -117176,7 +117239,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -520292377 +19: Setting the LD random seed to -537919909 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117200,7 +117263,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (10 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -117224,7 +117287,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -19: Setting the LD random seed to -1616905281 +19: Setting the LD random seed to 1474157567 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -117238,8 +117301,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (30 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (41 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -117260,7 +117323,7 @@ 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (2 ms total) +19: [----------] 9 tests from QMMMOptionsTest (1 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -117273,9 +117336,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (34 ms total) +19: [==========] 21 tests from 5 test suites ran. (43 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.05 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.06 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -117322,7 +117385,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -336634441 +20: Setting the LD random seed to -1346686977 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117335,10 +117398,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (6 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (8 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (8 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (9 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -117365,7 +117428,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -748060993 +20: Setting the LD random seed to -150995073 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117403,7 +117466,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to 2013224443 +20: Setting the LD random seed to -258069539 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117416,7 +117479,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (4 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -117441,7 +117504,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -33563161 +20: Setting the LD random seed to -173146725 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117454,7 +117517,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (6 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -117479,7 +117542,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -1241514017 +20: Setting the LD random seed to 2113625599 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117492,8 +117555,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (18 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (5 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (17 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -117522,7 +117585,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to -606148610 +20: Setting the LD random seed to 1863106107 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117560,7 +117623,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to 1409261175 +20: Setting the LD random seed to 1039300603 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117573,7 +117636,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -117598,7 +117661,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to 2147471275 +20: Setting the LD random seed to -18972676 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117611,7 +117674,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (10 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (18 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -117636,7 +117699,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -20: Setting the LD random seed to 2144727031 +20: Setting the LD random seed to -545785378 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -117658,13 +117721,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (21 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (41 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (28 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (59 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (68 ms total) +20: [==========] 16 tests from 4 test suites ran. (87 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.08 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.10 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -117814,7 +117877,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -21: Setting the LD random seed to -272654497 +21: Setting the LD random seed to -203423902 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -117827,7 +117890,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1074004165 +21: Setting the LD random seed to 1037006202 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -117847,7 +117910,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -605097998 +21: Setting the LD random seed to -4457478 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -117867,7 +117930,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -363094185 +21: Setting the LD random seed to -2373675 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -117885,7 +117948,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -13770758 +21: Setting the LD random seed to -1212498957 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -117897,7 +117960,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1753227350 +21: Setting the LD random seed to 2092939196 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -117922,13 +117985,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (370 ms) -21: [----------] 8 tests from PlumedOptionsTest (371 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (363 ms) +21: [----------] 8 tests from PlumedOptionsTest (363 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (371 ms total) +21: [==========] 8 tests from 1 test suite ran. (363 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.39 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.38 sec test 22 Start 22: PlumedMDTests @@ -118008,7 +118071,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -23: Setting the LD random seed to -1136838229 +23: Setting the LD random seed to -1312817345 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118046,7 +118109,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -23: Setting the LD random seed to -38180485 +23: Setting the LD random seed to -604622625 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118059,7 +118122,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (3 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (2 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -118084,7 +118147,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -23: Setting the LD random seed to 1191164157 +23: Setting the LD random seed to -34630469 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118106,7 +118169,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (9 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -118142,7 +118205,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -23: Setting the LD random seed to -4293580 +23: Setting the LD random seed to -1451042 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118166,8 +118229,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (12 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (30 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (9 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (25 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -118175,7 +118238,7 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (31 ms total) +23: [==========] 12 tests from 4 test suites ran. (27 ms total) 23: [ PASSED ] 12 tests. 23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.05 sec test 24 @@ -118198,7 +118261,7 @@ 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 1 test suite ran. (0 ms total) 24: [ PASSED ] 3 tests. -24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.01 sec +24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.02 sec test 25 Start 25: ListedForcesTest @@ -118325,7 +118388,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (2 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -118364,7 +118427,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -118391,7 +118454,7 @@ 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -118430,7 +118493,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -118475,7 +118538,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -118496,10 +118559,10 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (21 ms total) +25: [==========] 132 tests from 9 test suites ran. (13 ms total) 25: [ PASSED ] 132 tests. 25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec test 26 @@ -118591,19 +118654,19 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch @@ -118611,7 +118674,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom @@ -118789,17 +118852,17 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom @@ -118837,19 +118900,19 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -118881,9 +118944,9 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch @@ -119071,7 +119134,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -119081,7 +119144,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch @@ -119149,7 +119212,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB @@ -119213,15 +119276,15 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB @@ -119247,7 +119310,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom @@ -119281,7 +119344,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom @@ -119305,7 +119368,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch @@ -119682,10 +119745,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (426 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (402 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (426 ms total) +26: [==========] 383 tests from 4 test suites ran. (403 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -119886,7 +119949,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.45 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.43 sec test 27 Start 27: NbnxmGpuTests @@ -119912,7 +119975,7 @@ 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) +28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -119929,7 +119992,7 @@ 28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 28: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -28: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total) +28: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 28: 28: [----------] 6 tests from CommandLineModuleManagerTest 28: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -120097,17 +120160,17 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (7 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (10 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (15 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (17 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (7 ms) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (8 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (23 ms) -30: [----------] 4 tests from HaloExchangeTest (55 ms total) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (26 ms) +30: [----------] 4 tests from HaloExchangeTest (63 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (56 ms total) +30: [==========] 4 tests from 1 test suite ran. (63 ms total) 30: [ PASSED ] 4 tests. 30/92 Test #30: DomDecMpiTests ............................ Passed 0.08 sec test 31 @@ -120135,7 +120198,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (19 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (20 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -120169,7 +120232,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -120221,7 +120284,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline @@ -120291,7 +120354,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -120350,7 +120413,7 @@ 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (112 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (118 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -120609,7 +120672,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (10 ms total) +31: [----------] 64 tests from Pme_SolveTest (11 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -120740,7 +120803,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (4 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -120871,7 +120934,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (5 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121130,7 +121193,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (14 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (11 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -121277,7 +121340,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (13 ms total) +31: [----------] 72 tests from Pme_GatherTest (12 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -121298,29 +121361,29 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (6 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 @@ -121330,21 +121393,21 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (52 ms total) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (48 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (218 ms total) +31: [==========] 407 tests from 9 test suites ran. (216 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121456,7 +121519,7 @@ 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (1 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (2 ms) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (3 ms) 32: [----------] 2 tests from ManyFFTTest (5 ms total) 32: 32: [----------] 1 test from FFTTest @@ -121485,7 +121548,7 @@ 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (2 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (8 ms total) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (10 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 @@ -121495,7 +121558,7 @@ 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (16 ms total) +32: [==========] 15 tests from 4 test suites ran. (18 ms total) 32: [ PASSED ] 15 tests. 32/92 Test #32: FFTUnitTests .............................. Passed 0.04 sec test 33 @@ -121575,8 +121638,8 @@ 33: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 33: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 33: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve -33: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) -33: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) +33: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (1 ms) +33: [----------] 3 tests from HostAllocatorTestCopyable/2 (1 ms total) 33: 33: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 33: [ RUN ] HostAllocatorTestNoMem/0.CreateVector @@ -121707,9 +121770,9 @@ 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 67 tests from 22 test suites ran. (0 ms total) +33: [==========] 67 tests from 22 test suites ran. (3 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.06 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.02 sec test 34 Start 34: HardwareUnitTests @@ -121725,14 +121788,14 @@ 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (11 ms) +34: [ OK ] HardwareTopologyTest.Execute (7 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (15 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (8 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (15 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (7 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) -34: [----------] 4 tests from HardwareTopologyTest (61 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (7 ms) +34: [----------] 4 tests from HardwareTopologyTest (33 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -121747,7 +121810,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (7 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -121756,50 +121819,50 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (9 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (4 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (10 ms total) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (2 ms) -34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (4 ms total) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (12 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (12 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (13 ms) -34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (14 ms total) +34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (20 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (21 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (134 ms total) +34: [==========] 22 tests from 10 test suites ran. (44 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.16 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.06 sec test 35 Start 35: MathUnitTests @@ -121863,7 +121926,7 @@ 35: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAbs2 35: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -35: [----------] 8 tests from ComplexNumberTest (2 ms total) +35: [----------] 8 tests from ComplexNumberTest (0 ms total) 35: 35: [----------] 11 tests from TranslateAndScaleTest 35: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -121917,9 +121980,9 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (16 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (14 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (23 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -121928,7 +121991,7 @@ 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (35 ms total) +35: [----------] 14 tests from DensitySimilarityTest (41 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -122007,7 +122070,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (4 ms total) +35: [----------] 21 tests from FunctionTest (1 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -122588,7 +122651,7 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (44 ms total) +35: [==========] 328 tests from 41 test suites ran. (49 ms total) 35: [ PASSED ] 328 tests. 35/92 Test #35: MathUnitTests ............................. Passed 0.07 sec test 36 @@ -122647,10 +122710,10 @@ 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (4 ms total) +36: [----------] 17 tests from ThreadAffinityTest (2 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (5 ms total) +36: [==========] 21 tests from 2 test suites ran. (2 ms total) 36: [ PASSED ] 21 tests. 36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 37 @@ -122663,40 +122726,40 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (97 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (33 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (82 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (25 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (83 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (20 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (29 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (265 ms total) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (43 ms) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (154 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (65 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (60 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (64 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (10 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (33 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (83 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (64 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (373 ms total) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (16 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (639 ms total) +37: [==========] 13 tests from 2 test suites ran. (170 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.65 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.19 sec test 38 Start 38: MDSpanTests @@ -122793,7 +122856,7 @@ 38: [----------] Global test environment tear-down 38: [==========] 32 tests from 7 test suites ran. (0 ms total) 38: [ PASSED ] 32 tests. -38/92 Test #38: MDSpanTests ............................... Passed 0.01 sec +38/92 Test #38: MDSpanTests ............................... Passed 0.02 sec test 39 Start 39: MdtypesUnitTest @@ -122828,8 +122891,8 @@ 39: [ RUN ] CheckpointDataTest.SingleDataTest 39: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -39: [----------] 2 tests from CheckpointDataTest (3 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (3 ms) +39: [----------] 2 tests from CheckpointDataTest (5 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -122982,7 +123045,7 @@ 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (3 ms total) 39: 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -123018,9 +123081,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (6 ms total) +39: [==========] 97 tests from 7 test suites ran. (9 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.02 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 0.03 sec test 40 Start 40: OnlineHelpUnitTests @@ -123042,7 +123105,7 @@ 40: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -40: [----------] 6 tests from TextTableFormatterTest (1 ms total) +40: [----------] 6 tests from TextTableFormatterTest (0 ms total) 40: 40: [----------] 3 tests from HelpManagerTest 40: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -123086,7 +123149,7 @@ 40: [----------] 11 tests from HelpWriterContextTest (0 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (2 ms total) +40: [==========] 22 tests from 4 test suites ran. (3 ms total) 40: [ PASSED ] 22 tests. 40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec test 41 @@ -123300,7 +123363,7 @@ 41: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 41: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) -41: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total) +41: [----------] 8 tests from RepeatingOptionSectionTest (2 ms total) 41: 41: [----------] 1 test from TimeUnitManagerTest 41: [ RUN ] TimeUnitManagerTest.BasicOperations @@ -123373,10 +123436,10 @@ 41: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsEnumOption 41: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -41: [----------] 7 tests from TreeValueSupportTest (1 ms total) +41: [----------] 7 tests from TreeValueSupportTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (4 ms total) +41: [==========] 112 tests from 18 test suites ran. (5 ms total) 41: [ PASSED ] 112 tests. 41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 @@ -123433,7 +123496,7 @@ 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 -42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (6 ms) +42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 @@ -123474,12 +123537,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (12 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (14 ms total) +42: [==========] 37 tests from 5 test suites ran. (4 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.03 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec test 43 Start 43: RandomUnitTests @@ -123604,12 +123667,12 @@ 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 43: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 43: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (2 ms total) +43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 44 tests from 10 test suites ran. (6 ms total) +43: [==========] 44 tests from 10 test suites ran. (1 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.04 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec test 44 Start 44: RestraintTests @@ -123626,7 +123689,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. -44/92 Test #44: RestraintTests ............................ Passed 0.01 sec +44/92 Test #44: RestraintTests ............................ Passed 0.02 sec test 45 Start 45: TableUnitTests @@ -123641,7 +123704,7 @@ 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (6 ms) +45: [ OK ] SplineTableTest/0.LJ12 (7 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -123649,9 +123712,9 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (10 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (11 ms) 45: [ RUN ] SplineTableTest/0.Simd 45: [ OK ] SplineTableTest/0.Simd (2 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions @@ -123672,19 +123735,19 @@ 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (32 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (31 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions 45: [ OK ] SplineTableTest/1.ThreeFunctions (33 ms) 45: [ RUN ] SplineTableTest/1.Simd 45: [ OK ] SplineTableTest/1.Simd (5 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (24 ms) -45: [----------] 10 tests from SplineTableTest/1 (117 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (25 ms) +45: [----------] 10 tests from SplineTableTest/1 (114 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (167 ms total) +45: [==========] 20 tests from 2 test suites ran. (160 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.18 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.17 sec test 46 Start 46: TaskAssignmentUnitTests @@ -123706,7 +123769,7 @@ 46: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 3 tests from 2 test suites ran. (1 ms total) +46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. 46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.01 sec test 47 @@ -123735,7 +123798,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (2 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.02 sec test 48 Start 48: TopologyTest @@ -123836,7 +123899,7 @@ 48: 48: [----------] 13 tests from StringTableTest 48: [ RUN ] StringTableTest.AddSingleEntry -48: [ OK ] StringTableTest.AddSingleEntry (1 ms) +48: [ OK ] StringTableTest.AddSingleEntry (0 ms) 48: [ RUN ] StringTableTest.CanAccessWithAt 48: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 48: [ RUN ] StringTableTest.CanAccessWithBracket @@ -123861,7 +123924,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (2 ms total) +48: [----------] 13 tests from StringTableTest (1 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -124108,15 +124171,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (12 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (5 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (25 ms total) +48: [==========] 153 tests from 10 test suites ran. (15 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.04 sec +48/92 Test #48: TopologyTest .............................. Passed 0.03 sec test 49 Start 49: PullTest @@ -124149,9 +124212,9 @@ 49: [----------] 10 tests from PullTest (0 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 10 tests from 1 test suite ran. (1 ms total) +49: [==========] 10 tests from 1 test suite ran. (0 ms total) 49: [ PASSED ] 10 tests. -49/92 Test #49: PullTest .................................. Passed 0.02 sec +49/92 Test #49: PullTest .................................. Passed 0.01 sec test 50 Start 50: SimdUnitTests @@ -124258,7 +124321,7 @@ 50: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 50: [ RUN ] SimdScalarTest.expandScalarsToTriplets 50: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) -50: [----------] 41 tests from SimdScalarTest (0 ms total) +50: [----------] 41 tests from SimdScalarTest (2 ms total) 50: 50: [----------] 8 tests from SimdScalarUtilTest 50: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose @@ -124528,7 +124591,7 @@ 50: 50: [----------] 56 tests from SimdMathTest 50: [ RUN ] SimdMathTest.generateTestPointsDouble -50: [ OK ] SimdMathTest.generateTestPointsDouble (1 ms) +50: [ OK ] SimdMathTest.generateTestPointsDouble (3 ms) 50: [ RUN ] SimdMathTest.copysign 50: [ OK ] SimdMathTest.copysign (0 ms) 50: [ RUN ] SimdMathTest.invsqrt @@ -124546,7 +124609,7 @@ 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt -50: [ OK ] SimdMathTest.cbrt (0 ms) +50: [ OK ] SimdMathTest.cbrt (1 ms) 50: [ RUN ] SimdMathTest.invcbrt 50: [ OK ] SimdMathTest.invcbrt (0 ms) 50: [ RUN ] SimdMathTest.log2 @@ -124574,7 +124637,7 @@ 50: [ RUN ] SimdMathTest.cos 50: [ OK ] SimdMathTest.cos (0 ms) 50: [ RUN ] SimdMathTest.tan -50: [ OK ] SimdMathTest.tan (1 ms) +50: [ OK ] SimdMathTest.tan (7 ms) 50: [ RUN ] SimdMathTest.asin 50: [ OK ] SimdMathTest.asin (0 ms) 50: [ RUN ] SimdMathTest.acos @@ -124606,11 +124669,11 @@ 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy -50: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy -50: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) +50: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracy @@ -124639,7 +124702,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (27 ms total) +50: [----------] 56 tests from SimdMathTest (36 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -124712,9 +124775,9 @@ 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 247 tests from 19 test suites ran. (30 ms total) +50: [==========] 247 tests from 19 test suites ran. (41 ms total) 50: [ PASSED ] 247 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.05 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.06 sec test 51 Start 51: CompatibilityHelpersTests @@ -124760,7 +124823,7 @@ 51: [----------] 1 test from NotNull (0 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 9 tests from 6 test suites ran. (0 ms total) +51: [==========] 9 tests from 6 test suites ran. (1 ms total) 51: [ PASSED ] 9 tests. 51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.01 sec test 52 @@ -124786,7 +124849,7 @@ 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -52: [----------] 7 tests from Entropy (1 ms total) +52: [----------] 7 tests from Entropy (0 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -124803,7 +124866,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (457 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (424 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -124818,8 +124881,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (299 ms) -52: [----------] 2 tests from GmxChiTest (824 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (212 ms) +52: [----------] 2 tests from GmxChiTest (716 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -124833,7 +124896,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (10 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -124845,7 +124908,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) +52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -124857,7 +124920,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) +52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) 52: [ RUN ] MindistTest.mindistPicksUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -124930,7 +124993,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (1 ms) +52: [ OK ] MindistTest.resPerTimeWorks (0 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -124943,7 +125006,7 @@ 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (13 ms total) +52: [----------] 10 tests from MindistTest (16 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -124953,14 +125016,14 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -124968,7 +125031,7 @@ 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125013,7 +125076,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (3 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125084,7 +125147,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125107,7 +125170,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125131,12 +125194,12 @@ 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (18 ms total) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (12 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (859 ms total) +52: [==========] 31 tests from 4 test suites ran. (746 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 0.88 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.76 sec test 53 Start 53: GmxPreprocessTests @@ -125171,7 +125234,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -53: [----------] 4 tests from GenconfTest (3 ms total) +53: [----------] 4 tests from GenconfTest (2 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -125221,7 +125284,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -1241542665 +53: Setting the LD random seed to 1073722595 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125241,7 +125304,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (300 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (330 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -125273,7 +125336,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to 1878916991 +53: Setting the LD random seed to -1358974041 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125290,8 +125353,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (270 ms) -53: [----------] 2 tests from GenionTest (571 ms total) +53: [ OK ] GenionTest.NoIonPlacement (309 ms) +53: [----------] 2 tests from GenionTest (639 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -125379,7 +125442,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -53: Setting the LD random seed to -32623361 +53: Setting the LD random seed to 2132508671 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125387,7 +125450,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1814045249 +53: Setting gen_seed to -5126018 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125433,7 +125496,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -537134849 +53: Setting the LD random seed to -1090551809 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125441,7 +125504,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -17831991 +53: Setting gen_seed to -1074582805 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125459,7 +125522,7 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to 1602215908 +53: Setting the LD random seed to -1275071010 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125467,7 +125530,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2144719311 +53: Setting gen_seed to -305815569 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125484,7 +125547,7 @@ 53: 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (7 ms) -53: [----------] 3 tests from GromppDirectiveTest (13 ms total) +53: [----------] 3 tests from GromppDirectiveTest (14 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -125553,7 +125616,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: @@ -125588,7 +125651,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (5 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -125657,7 +125720,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -125694,7 +125757,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (11 ms total) +53: [----------] 6 tests from InsertMoleculesTest (12 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -125729,7 +125792,7 @@ 53: 53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (9 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (5 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: @@ -125740,21 +125803,21 @@ 53: [ RUN ] GetIrTest.RejectsValueWithoutKey 53: [ OK ] GetIrTest.RejectsValueWithoutKey (5 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (5 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (7 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +53: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -125849,14 +125912,14 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (2 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: @@ -125874,7 +125937,7 @@ 53: 53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (6 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (5 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: @@ -125930,7 +125993,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (3 ms) 53: [ RUN ] GetIrTest.MissingTransformationCoordExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -126001,7 +126064,7 @@ 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (82 ms total) +53: [----------] 35 tests from GetIrTest (77 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -126044,7 +126107,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (3 ms) +53: [ OK ] SolvateTest.cs_box_Works (2 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126087,7 +126150,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (16 ms) +53: [ OK ] SolvateTest.cs_cp_Works (12 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126132,7 +126195,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (12 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (11 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126176,7 +126239,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (8 ms) +53: [ OK ] SolvateTest.shell_Works (7 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126264,8 +126327,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -53: [----------] 6 tests from SolvateTest (96 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) +53: [----------] 6 tests from SolvateTest (87 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -126549,7 +126612,7 @@ 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (1 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 @@ -126578,19 +126641,19 @@ 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -5030913 +53: Setting the LD random seed to 2138959707 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -88351409 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (6 ms) +53: Setting the LD random seed to -1350041729 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -126612,7 +126675,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -287604745 +53: Setting the LD random seed to -268960403 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126620,7 +126683,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -8914946 +53: Setting gen_seed to -12060695 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126658,7 +126721,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -542213641 +53: Setting the LD random seed to 1601959794 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126666,7 +126729,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -38174721 +53: Setting gen_seed to -1028685826 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126704,7 +126767,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -69468673 +53: Setting the LD random seed to 1406924726 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126712,7 +126775,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1352666049 +53: Setting gen_seed to -42991626 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126728,7 +126791,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -126750,7 +126813,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1369473281 +53: Setting the LD random seed to -658540577 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126758,7 +126821,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -59523906 +53: Setting gen_seed to -1080070145 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126774,12 +126837,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to -1208129539 +53: Setting the LD random seed to -34357249 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to 1421737290 +53: Setting the LD random seed to -33410 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126787,15 +126850,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -580915206 +53: Setting gen_seed to -19440673 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (8 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -23085130 +53: Setting the LD random seed to 2143182493 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to 1873788919 +53: Setting the LD random seed to 1056831706 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126803,12 +126866,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -297025 +53: Setting gen_seed to 1465801662 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -1744830467 +53: Setting the LD random seed to -406477329 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126816,12 +126879,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -18614315 +53: Setting gen_seed to -806391945 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to 2010103786 +53: Setting the LD random seed to -147386369 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126829,12 +126892,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 820995455 +53: Setting gen_seed to -844165137 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to 1073610365 +53: Setting the LD random seed to 2013026296 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126842,12 +126905,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -672727301 +53: Setting gen_seed to -262315 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -1091634178 +53: Setting the LD random seed to -18939937 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126855,12 +126918,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -614802 +53: Setting gen_seed to -218632193 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -10756337 +53: Setting the LD random seed to -21115363 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126868,12 +126931,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1963071559 +53: Setting gen_seed to 262111133 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -1077675009 +53: Setting the LD random seed to -1879051617 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126881,7 +126944,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -38609922 +53: Setting gen_seed to -335560961 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (6 ms) @@ -126906,7 +126969,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1929385587 +53: Setting the LD random seed to -1082196121 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126914,7 +126977,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 934084461 +53: Setting gen_seed to 934280159 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126952,7 +127015,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -612395041 +53: Setting the LD random seed to 1878904648 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126960,7 +127023,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2074900435 +53: Setting gen_seed to -17835529 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126976,16 +127039,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -4195873 +53: Setting the LD random seed to -1568735284 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -1125122377 +53: Setting the LD random seed to 1035859663 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -126993,7 +127056,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -626526209 +53: Setting gen_seed to -67175044 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127011,12 +127074,12 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to -614471225 +53: Setting the LD random seed to -469897729 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127038,7 +127101,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -9704389 +53: Setting the LD random seed to -4230673 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127046,7 +127109,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1844296694 +53: Setting gen_seed to -473171031 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127062,18 +127125,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -546570951 +53: Setting the LD random seed to -18088137 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (6 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (139 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (7 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (154 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 215 tests from 15 test suites ran. (934 ms total) +53: [==========] 215 tests from 15 test suites ran. (1002 ms total) 53: [ PASSED ] 175 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -127116,7 +127179,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 0.95 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 1.03 sec test 54 Start 54: Pdb2gmx1Test @@ -127205,7 +127268,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127288,7 +127351,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127367,7 +127430,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127448,7 +127511,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127531,7 +127594,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127614,7 +127677,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127700,7 +127763,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127782,7 +127845,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127866,7 +127929,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127952,7 +128015,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128032,7 +128095,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128115,7 +128178,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128194,7 +128257,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128358,7 +128421,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128441,7 +128504,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128527,7 +128590,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128609,7 +128672,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128779,7 +128842,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128859,7 +128922,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129021,7 +129084,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129102,7 +129165,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129185,7 +129248,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129268,7 +129331,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129354,7 +129417,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129436,7 +129499,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129606,11 +129669,11 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (763 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (765 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (763 ms total) +54: [==========] 30 tests from 1 test suite ran. (765 ms total) 54: [ PASSED ] 30 tests. 54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.78 sec test 55 @@ -129837,7 +129900,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130056,7 +130119,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130488,7 +130551,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130707,7 +130770,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130926,7 +130989,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131148,7 +131211,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131366,7 +131429,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131586,7 +131649,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131808,7 +131871,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132243,7 +132306,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132458,7 +132521,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132675,7 +132738,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133335,7 +133398,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133553,7 +133616,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133773,7 +133836,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133995,8 +134058,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (523 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (537 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -134453,7 +134516,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -134678,7 +134741,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135134,7 +135197,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135363,7 +135426,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135595,7 +135658,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135823,7 +135886,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136285,7 +136348,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136511,7 +136574,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136740,7 +136803,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136965,7 +137028,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137192,7 +137255,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137421,7 +137484,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137882,7 +137945,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138340,7 +138403,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138572,13 +138635,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (573 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (584 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (1097 ms total) +55: [==========] 40 tests from 2 test suites ran. (1122 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.11 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.14 sec test 56 Start 56: Pdb2gmx3Test @@ -138678,7 +138741,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -138862,7 +138925,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -138954,7 +139017,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139048,7 +139111,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -139524,8 +139587,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (68 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (340 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (65 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (329 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -139704,7 +139767,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140001,7 +140064,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140102,7 +140165,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140189,7 +140252,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140394,7 +140457,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140494,7 +140557,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140700,7 +140763,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -140790,8 +140853,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (327 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (314 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -140905,7 +140968,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (23 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141099,7 +141162,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (19 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141211,7 +141274,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141405,7 +141468,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141523,7 +141586,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -141761,7 +141824,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142018,8 +142081,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (173 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (162 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -142305,7 +142368,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142447,7 +142510,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142589,7 +142652,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (57 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest @@ -142847,7 +142910,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (200 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (191 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -142934,7 +142997,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (48 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (53 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -143114,7 +143177,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (314 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (295 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -143201,13 +143264,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (60 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (625 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (587 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1535 ms total) +56: [==========] 39 tests from 6 test suites ran. (1462 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.55 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.48 sec test 57 Start 57: CorrelationsTest @@ -143218,26 +143281,26 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (8 ms) +57: [ OK ] AutocorrTest.EacNormal (9 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (10 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (4 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (17 ms) +57: [ OK ] AutocorrTest.EacCos (5 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (31 ms) +57: [ OK ] AutocorrTest.EacVector (14 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (0 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (12 ms) +57: [ OK ] AutocorrTest.EacP0 (13 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (15 ms) +57: [ OK ] AutocorrTest.EacP1 (12 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (28 ms) +57: [ OK ] AutocorrTest.EacP2 (19 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (2 ms) +57: [ OK ] AutocorrTest.EacP3 (1 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (23 ms) -57: [----------] 10 tests from AutocorrTest (151 ms total) +57: [ OK ] AutocorrTest.EacP4 (10 ms) +57: [----------] 10 tests from AutocorrTest (99 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 @@ -143253,14 +143316,14 @@ 57: [ RUN ] ExpfitTest.EffnEXP9 57: [ OK ] ExpfitTest.EffnEXP9 (5 ms) 57: [ RUN ] ExpfitTest.EffnERF -57: [ OK ] ExpfitTest.EffnERF (1 ms) +57: [ OK ] ExpfitTest.EffnERF (0 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC 57: [ OK ] ExpfitTest.EffnVAC (3 ms) 57: [ RUN ] ExpfitTest.EffnPRES 57: [ OK ] ExpfitTest.EffnPRES (6 ms) -57: [----------] 10 tests from ExpfitTest (31 ms total) +57: [----------] 10 tests from ExpfitTest (22 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -143268,9 +143331,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (189 ms total) +57: [==========] 21 tests from 3 test suites ran. (131 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.20 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.14 sec test 58 Start 58: AnalysisDataUnitTests @@ -143311,7 +143374,7 @@ 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly -58: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (0 ms) +58: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (1 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 58: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly @@ -143324,7 +143387,7 @@ 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -143388,14 +143451,14 @@ 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (3 ms total) +58: [----------] 6 tests from AverageModuleTest (1 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest 58: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 58: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 2 tests from FrameAverageModuleTest (1 ms total) +58: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 58: 58: [----------] 7 tests from AnalysisHistogramSettingsTest 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -143419,16 +143482,16 @@ 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -58: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) +58: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly 58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +58: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -143448,7 +143511,7 @@ 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest @@ -143457,10 +143520,10 @@ 58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from LifetimeModuleTest (1 ms total) +58: [----------] 3 tests from LifetimeModuleTest (0 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (21 ms total) +58: [==========] 69 tests from 14 test suites ran. (15 ms total) 58: [ PASSED ] 69 tests. 58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec test 59 @@ -143582,7 +143645,7 @@ 59: [ OK ] FlagTest.SetsImplicitStartTimeChange (0 ms) 59: [ RUN ] FlagTest.SetsImplicitTimeStepChange 59: [ OK ] FlagTest.SetsImplicitTimeStepChange (0 ms) -59: [----------] 5 tests from FlagTest (0 ms total) +59: [----------] 5 tests from FlagTest (3 ms total) 59: 59: [----------] 5 tests from SetAtomsTest 59: [ RUN ] SetAtomsTest.RemovesExistingAtoms @@ -143596,7 +143659,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +59: [ OK ] SetAtomsTest.RemovesExistingAtoms (0 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -143645,7 +143708,7 @@ 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) -59: [----------] 5 tests from SetAtomsTest (5 ms total) +59: [----------] 5 tests from SetAtomsTest (4 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -143702,7 +143765,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -143739,7 +143802,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (5 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -143778,7 +143841,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -143833,7 +143896,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -143877,8 +143940,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (10 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (8 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -143917,7 +143980,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (2 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -143940,7 +144003,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -143953,7 +144016,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms) -59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -144056,7 +144119,7 @@ 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (50 ms total) +59: [==========] 67 tests from 20 test suites ran. (44 ms total) 59: [ PASSED ] 67 tests. 59/92 Test #59: CoordinateIOTests ......................... Passed 0.06 sec test 60 @@ -144093,7 +144156,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +60: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 60: Analyzed topology coordinates 60: @@ -144186,7 +144249,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +60: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: @@ -144224,7 +144287,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (8 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (4 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -144233,7 +144296,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144242,7 +144305,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (0 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144251,7 +144314,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (0 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144260,8 +144323,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) -60: [----------] 5 tests from ClustsizeTest (16 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) +60: [----------] 5 tests from ClustsizeTest (8 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -144304,7 +144367,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (7 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -144325,7 +144388,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (16 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -144365,7 +144428,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (6 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -144382,7 +144445,7 @@ 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm -60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) +60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: @@ -144399,7 +144462,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -144416,7 +144479,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (9 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -144434,7 +144497,7 @@ 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm 60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -60: [----------] 6 tests from DistanceModuleTest (26 ms total) +60: [----------] 6 tests from DistanceModuleTest (23 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -144448,7 +144511,7 @@ 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) +60: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -144517,7 +144580,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (47 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (41 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -144575,7 +144638,7 @@ 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (42 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (90 ms total) +60: [----------] 2 tests from FreeVolumeModuleTest (83 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -144673,7 +144736,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -6659 +60: Setting the LD random seed to -47288321 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -144702,7 +144765,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (27 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (15 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -144742,7 +144805,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -29393941 +60: Setting the LD random seed to -1289093647 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -144771,7 +144834,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (18 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (15 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -144807,7 +144870,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -549751809 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1940903295 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -144836,7 +144899,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (14 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (12 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -144874,7 +144937,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 2141511663 +60: Setting the LD random seed to -84148233 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -144903,7 +144966,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (17 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (14 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -144939,7 +145002,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1082662977 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1091183113 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -144968,7 +145031,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (15 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (12 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -145006,7 +145069,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 901478911 +60: Setting the LD random seed to -168034345 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145035,7 +145098,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (16 ms) +60: [ OK ] MsdModuleTest.molTest (15 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -145075,7 +145138,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -101091874 +60: Setting the LD random seed to -203694177 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145104,7 +145167,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (16 ms) +60: [ OK ] MsdModuleTest.beginFit (14 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -145144,7 +145207,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -288379396 +60: Setting the LD random seed to -64491745 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145173,7 +145236,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (15 ms) +60: [ OK ] MsdModuleTest.endFit (14 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -145216,7 +145279,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -776210434 +60: Setting the LD random seed to 1055382999 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145245,8 +145308,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms) -60: [----------] 13 tests from MsdModuleTest (169 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (15 ms) +60: [----------] 13 tests from MsdModuleTest (140 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -145366,7 +145429,7 @@ 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (13 ms total) +60: [----------] 9 tests from PairDistanceModuleTest (12 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -145399,7 +145462,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (10 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -145425,7 +145488,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (12 ms) +60: [ OK ] RdfModuleTest.CalculatesXY (11 ms) 60: [----------] 5 tests from RdfModuleTest (49 ms total) 60: 60: [----------] 5 tests from SasaModuleTest @@ -145472,7 +145535,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (6 ms) +60: [ OK ] SasaModuleTest.BasicTest (5 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -145516,7 +145579,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (5 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -145560,7 +145623,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -145604,7 +145667,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (5 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -145648,8 +145711,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (5 ms) -60: [----------] 5 tests from SasaModuleTest (26 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) +60: [----------] 5 tests from SasaModuleTest (22 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -145666,7 +145729,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (3 ms) +60: [ OK ] SelectModuleTest.BasicTest (2 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -145696,7 +145759,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -145711,7 +145774,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) +60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 60: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -145765,8 +145828,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (15 ms total) +60: [ OK ] SelectModuleTest.WritesResidueIndices (3 ms) +60: [----------] 8 tests from SelectModuleTest (16 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -145789,7 +145852,7 @@ 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (6 ms total) +60: [----------] 10 tests from SurfaceAreaTest (5 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -145851,7 +145914,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -60: Setting the LD random seed to 2144573311 +60: Setting the LD random seed to -34878467 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -145865,8 +145928,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (344 ms) -60: [----------] 4 tests from TopologyInformation (347 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (300 ms) +60: [----------] 4 tests from TopologyInformation (303 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -145898,7 +145961,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +60: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -145929,7 +145992,7 @@ 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (6 ms total) +60: [----------] 4 tests from TrajectoryModuleTest (7 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -145982,7 +146045,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146048,7 +146111,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146114,7 +146177,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146180,7 +146243,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146378,7 +146441,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146411,7 +146474,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146477,7 +146540,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146576,7 +146639,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146642,7 +146705,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146708,7 +146771,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146741,7 +146804,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146873,7 +146936,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146906,7 +146969,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146972,7 +147035,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147005,7 +147068,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147038,7 +147101,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147104,7 +147167,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147137,7 +147200,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147203,7 +147266,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147236,7 +147299,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147302,7 +147365,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147368,7 +147431,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147434,7 +147497,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147467,7 +147530,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147533,7 +147596,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147566,7 +147629,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147599,7 +147662,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147632,7 +147695,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147665,7 +147728,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147698,7 +147761,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147764,7 +147827,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147797,7 +147860,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147863,7 +147926,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147896,7 +147959,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147929,7 +147992,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147962,7 +148025,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147995,7 +148058,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148061,7 +148124,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148094,7 +148157,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (16 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148127,7 +148190,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148160,7 +148223,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148193,7 +148256,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148226,7 +148289,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148259,7 +148322,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148292,7 +148355,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148391,7 +148454,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148556,7 +148619,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148589,7 +148652,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148655,7 +148718,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148688,7 +148751,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148754,7 +148817,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148787,7 +148850,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148820,7 +148883,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148853,7 +148916,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148985,7 +149048,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149051,7 +149114,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149084,7 +149147,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149150,7 +149213,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149249,7 +149312,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149282,7 +149345,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149315,7 +149378,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149348,7 +149411,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149414,7 +149477,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149480,7 +149543,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149513,7 +149576,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149546,7 +149609,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149579,7 +149642,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149909,7 +149972,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149975,7 +150038,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150074,7 +150137,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150140,7 +150203,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150173,7 +150236,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150206,7 +150269,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150239,7 +150302,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150272,7 +150335,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150437,7 +150500,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150569,7 +150632,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150668,7 +150731,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150734,7 +150797,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150833,7 +150896,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150866,7 +150929,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150899,7 +150962,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151031,7 +151094,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151064,7 +151127,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151229,7 +151292,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151262,7 +151325,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151361,7 +151424,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151427,7 +151490,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151460,7 +151523,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151493,7 +151556,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151625,7 +151688,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152021,7 +152084,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152087,7 +152150,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152186,7 +152249,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152252,7 +152315,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152285,8 +152348,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2122 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (8 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2099 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -152294,7 +152357,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (8 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152307,7 +152370,7 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (18 ms total) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -152327,7 +152390,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152345,7 +152408,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152399,7 +152462,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152471,7 +152534,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152489,7 +152552,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152543,7 +152606,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152579,7 +152642,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152651,7 +152714,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (12 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152741,7 +152804,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152759,7 +152822,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152777,7 +152840,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152795,7 +152858,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152849,7 +152912,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152867,7 +152930,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152885,7 +152948,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152904,7 +152967,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (45 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152923,7 +152986,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152942,7 +153005,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152961,7 +153024,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152980,7 +153043,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (45 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152999,7 +153062,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (59 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153018,7 +153081,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153037,7 +153100,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (50 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153056,7 +153119,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (63 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153075,7 +153138,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153094,7 +153157,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (45 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153113,7 +153176,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (43 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153132,7 +153195,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153151,7 +153214,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (49 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153170,7 +153233,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (52 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153189,7 +153252,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (46 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153209,7 +153272,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (48 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153229,7 +153292,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (61 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153249,7 +153312,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153269,7 +153332,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153289,7 +153352,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (52 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153309,7 +153372,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153329,7 +153392,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (50 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153349,7 +153412,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153369,7 +153432,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (45 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153389,7 +153452,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153409,7 +153472,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153429,7 +153492,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (45 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153449,7 +153512,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153469,7 +153532,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153489,7 +153552,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (43 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153509,7 +153572,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (46 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153527,7 +153590,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153545,7 +153608,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (46 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153563,7 +153626,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (44 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153581,7 +153644,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153599,7 +153662,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153617,7 +153680,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153635,7 +153698,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (43 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153653,7 +153716,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153671,7 +153734,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153689,7 +153752,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153707,7 +153770,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153725,7 +153788,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (50 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153743,7 +153806,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (43 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153761,7 +153824,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (52 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153779,7 +153842,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (56 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153797,7 +153860,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (48 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153815,7 +153878,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (57 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153833,7 +153896,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (60 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153851,7 +153914,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153869,7 +153932,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (48 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153887,7 +153950,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (49 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153905,7 +153968,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (67 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153923,7 +153986,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (58 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153941,7 +154004,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (52 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153959,7 +154022,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (55 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153977,7 +154040,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (56 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153995,7 +154058,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (49 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154013,7 +154076,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (46 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154031,7 +154094,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (48 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154049,7 +154112,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (56 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (43 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154067,7 +154130,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (60 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154085,8 +154148,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (54 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (3740 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (39 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (3041 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -154112,7 +154175,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (7 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154144,7 +154207,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (171 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (164 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154168,7 +154231,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154200,13 +154263,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (224 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (40 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (218 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (6925 ms total) +60: [==========] 393 tests from 21 test suites ran. (6091 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 6.95 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 6.12 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -154231,8 +154294,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (10 ms) -61: [----------] 1 test from DhdlTest (11 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (5 ms) +61: [----------] 1 test from DhdlTest (5 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -154243,8 +154306,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (12 ms) -61: [----------] 1 test from OriresTest (12 ms total) +61: [ OK ] OriresTest.ExtractOrires (6 ms) +61: [----------] 1 test from OriresTest (6 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -154275,7 +154338,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (5 ms) +61: [ OK ] EnergyTest.ExtractEnergy (3 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154304,7 +154367,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154334,7 +154397,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -154361,7 +154424,7 @@ 61: Energy Average Err.Est. RMSD Tot-Drift 61: ------------------------------------------------------------------------------- 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -154390,7 +154453,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms) -61: [----------] 5 tests from EnergyTest (12 ms total) +61: [----------] 5 tests from EnergyTest (9 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -154440,7 +154503,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (29 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (14 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154464,13 +154527,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (33 ms) -61: [----------] 3 tests from ViscosityTest (85 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (11 ms) +61: [----------] 3 tests from ViscosityTest (48 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (122 ms total) +61: [==========] 12 tests from 5 test suites ran. (70 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.14 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.08 sec test 62 Start 62: ToolUnitTests @@ -154510,7 +154573,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to 2089283453 +62: Setting the LD random seed to -1568678217 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -154540,7 +154603,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = 2089283453 +62: ld-seed = -1568678217 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -157445,21 +157508,21 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (8 ms) +62: [ OK ] DumpTest.WorksWithTpr (6 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (9 ms total) +62: [----------] 2 tests from DumpTest (7 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (1 ms) +62: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.DumpWritesHelp 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -62: [----------] 3 tests from HelpwritingTest (2 ms total) +62: [----------] 3 tests from HelpwritingTest (0 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -157489,7 +157552,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -157523,7 +157586,7 @@ 62: Merged two groups with OR: 22 10 -> 22 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) +62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -157573,7 +157636,7 @@ 62: Group is empty 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) +62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -157591,7 +157654,7 @@ 62: Removed group 0 'System' 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (1 ms) +62: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) 62: [ RUN ] GmxMakeNdx.Splitres 62: 62: Reading structure file @@ -157614,7 +157677,7 @@ 62: Splitting group 1 'Water' into residues 62: 62: > -62: [ OK ] GmxMakeNdx.Splitres (1 ms) +62: [ OK ] GmxMakeNdx.Splitres (0 ms) 62: [ RUN ] GmxMakeNdx.Splitat 62: 62: Reading structure file @@ -157638,7 +157701,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (13 ms total) +62: [----------] 7 tests from GmxMakeNdx (6 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -157671,7 +157734,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -1158676614 +62: Setting the LD random seed to -344085273 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -157744,7 +157807,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to -207618059 +62: Setting the LD random seed to -135200779 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -157794,7 +157857,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (333 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (314 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -157829,7 +157892,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to -137036956 +62: Setting the LD random seed to -1380484232 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -157861,7 +157924,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (340 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (321 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -157897,7 +157960,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to -563028033 +62: Setting the LD random seed to -277925996 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -157928,7 +157991,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (319 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (329 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -157963,7 +158026,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to -1207959585 +62: Setting the LD random seed to -537395585 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -157977,8 +158040,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (318 ms) -62: [----------] 4 tests from ConvertTprTest (1315 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (329 ms) +62: [----------] 4 tests from ConvertTprTest (1296 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -158016,7 +158079,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -62: Setting the LD random seed to 905699321 +62: Setting the LD random seed to -17096981 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158028,8 +158091,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (308 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (308 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (329 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (329 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -158217,7 +158280,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (8 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -158284,7 +158347,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -158366,7 +158429,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (4 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -158583,12 +158646,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (14 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (2357 ms total) +62: [==========] 63 tests from 8 test suites ran. (2323 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 2.39 sec +62/92 Test #62: ToolUnitTests ............................. Passed 2.35 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -158649,7 +158712,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -63: Setting the LD random seed to 1868280797 +63: Setting the LD random seed to 1055775228 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -158664,8 +158727,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (315 ms) -63: [----------] 1 test from ConvertTprTest (315 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (330 ms) +63: [----------] 1 test from ConvertTprTest (330 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -158722,7 +158785,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) -63: Setting the LD random seed to -1169958401 +63: Setting the LD random seed to -72225793 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -158735,13 +158798,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (310 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (310 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (313 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (313 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (626 ms total) +63: [==========] 2 tests from 2 test suites ran. (644 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.65 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.66 sec test 64 Start 64: FileIOTests @@ -158825,7 +158888,7 @@ 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) 64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest @@ -159662,23 +159725,23 @@ 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -64: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) +64: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (1 ms) +64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (5 ms total) +64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (17 ms total) +64: [==========] 421 tests from 17 test suites ran. (7 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.04 sec +64/92 Test #64: FileIOTests ............................... Passed 0.03 sec test 65 Start 65: SelectionUnitTests @@ -159723,7 +159786,7 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (2 ms total) +65: [----------] 15 tests from IndexBlockTest (0 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -159819,7 +159882,7 @@ 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -65: [----------] 13 tests from PositionCalculationTest (4 ms total) +65: [----------] 13 tests from PositionCalculationTest (2 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -159888,13 +159951,13 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (8 ms total) +65: [----------] 33 tests from SelectionCollectionTest (7 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation -65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (3 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput @@ -159919,7 +159982,7 @@ 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (8 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -159961,7 +160024,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword @@ -159969,19 +160032,19 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (3 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) +65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 65: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections @@ -159989,7 +160052,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions @@ -160027,17 +160090,17 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis @@ -160055,14 +160118,14 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (58 ms total) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) +65: [----------] 70 tests from SelectionCollectionDataTest (33 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -160099,7 +160162,7 @@ 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -65: [----------] 17 tests from SelectionOptionTest (2 ms total) +65: [----------] 17 tests from SelectionOptionTest (3 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -160123,9 +160186,9 @@ 65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (148 ms total) +65: [==========] 201 tests from 11 test suites ran. (115 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.16 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.13 sec test 66 Start 66: MdrunOutputTests @@ -160136,8 +160199,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (9 ms) -66: [----------] 1 test from MdrunTest (9 ms total) +66: [ OK ] MdrunTest.WritesHelp (7 ms) +66: [----------] 1 test from MdrunTest (8 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -160169,7 +160232,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 796507463 +66: Setting the LD random seed to -69280001 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160191,13 +160254,13 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 24 % of the run time was spent in pair search, +66: NOTE: 25 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.024 0.012 199.3 +66: Time: 0.025 0.012 199.3 66: (ns/day) (hour/ns) -66: Performance: 14.116 1.700 +66: Performance: 14.009 1.713 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160212,7 +160275,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (22 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (21 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160242,7 +160305,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -815827969 +66: Setting the LD random seed to 2143285238 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160264,13 +160327,13 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 26 % of the run time was spent in pair search, +66: NOTE: 25 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.022 0.011 199.2 +66: Time: 0.023 0.011 199.2 66: (ns/day) (hour/ns) -66: Performance: 15.356 1.563 +66: Performance: 15.288 1.570 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160285,7 +160348,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (20 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (19 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160315,7 +160378,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 2079651837 +66: Setting the LD random seed to -1610693666 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160341,9 +160404,9 @@ 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.023 0.011 199.2 +66: Time: 0.023 0.011 199.3 66: (ns/day) (hour/ns) -66: Performance: 15.284 1.570 +66: Performance: 15.035 1.596 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160411,14 +160474,14 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, +66: NOTE: 13 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.121 0.061 199.8 +66: Time: 0.099 0.049 199.7 66: (ns/day) (hour/ns) -66: Performance: 24.161 0.993 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (68 ms) +66: Performance: 29.699 0.808 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (57 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -160468,15 +160531,12 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 12 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.138 0.069 199.9 +66: Time: 0.003 0.001 196.0 66: (ns/day) (hour/ns) -66: Performance: 21.306 1.126 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (77 ms) -66: [----------] 2 tests from Argon12/OutputFiles (145 ms total) +66: Performance: 1094.827 0.022 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms) +66: [----------] 2 tests from Argon12/OutputFiles (63 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -160502,7 +160562,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -823217543 +66: Setting the LD random seed to -1145063401 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -160525,10 +160585,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.068 0.034 199.7 +66: Time: 0.006 0.003 197.2 66: (ns/day) (hour/ns) -66: Performance: 17.752 1.352 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (43 ms) +66: Performance: 193.465 0.124 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (10 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -160552,7 +160612,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -1376458785 +66: Setting the LD random seed to -263180 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -160575,10 +160635,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.066 0.033 199.7 +66: Time: 0.004 0.002 194.8 66: (ns/day) (hour/ns) -66: Performance: 18.203 1.318 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (43 ms) +66: Performance: 300.737 0.080 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -160602,7 +160662,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -622985895 +66: Setting the LD random seed to -4284898 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -160625,11 +160685,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.066 0.033 199.7 +66: Time: 0.004 0.002 195.2 66: (ns/day) (hour/ns) -66: Performance: 18.435 1.302 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (42 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (129 ms total) +66: Performance: 320.535 0.075 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (8 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (26 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -160655,7 +160715,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 1333162963 +66: Setting the LD random seed to -196614 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -160677,14 +160737,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.034 0.017 199.5 +66: Time: 0.002 0.001 193.5 66: (ns/day) (hour/ns) -66: Performance: 15.224 1.576 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (26 ms) +66: Performance: 217.302 0.110 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (7 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -160716,7 +160773,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1078006061 +66: Setting the LD random seed to -553943051 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -160738,14 +160795,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.035 0.018 199.5 +66: Time: 0.001 0.001 190.9 66: (ns/day) (hour/ns) -66: Performance: 14.667 1.636 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (27 ms) +66: Performance: 333.793 0.072 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (6 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -160769,7 +160823,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1342332963 +66: Setting the LD random seed to -660608149 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -160791,20 +160845,17 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 14 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.034 0.017 199.5 +66: Time: 0.002 0.001 192.8 66: (ns/day) (hour/ns) -66: Performance: 14.999 1.600 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (27 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (81 ms total) +66: Performance: 217.085 0.111 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (7 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (21 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (457 ms total) +66: [==========] 12 tests from 5 test suites ran. (210 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.47 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.22 sec test 67 Start 67: MdrunModulesTests @@ -160841,14 +160892,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2049683455 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 704085975 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (18 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -160876,18 +160927,18 @@ 67: Maximum force = 7.39548334240075e+03 on atom 2 67: Norm of force = 2.78250777177324e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -2088386640 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1147277063 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (16 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -160917,14 +160968,14 @@ 67: Maximum force = 6.13219949575544e+03 on atom 2 67: Norm of force = 1.77021426574818e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -8399169 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -562112641 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (31 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (8 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. @@ -160956,14 +161007,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -269304845 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1053288695 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (17 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -160991,7 +161042,7 @@ 67: Maximum force = 6.78276506555709e+03 on atom 2 67: Norm of force = 1.96088641457984e+03 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1805567156 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -42026121 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161002,14 +161053,14 @@ 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -825065509 +67: Setting the LD random seed to 1744564159 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (5 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -161036,7 +161087,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -293912577 +67: Setting the LD random seed to -1023461446 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161057,9 +161108,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.004 0.002 196.1 +67: Time: 0.004 0.002 196.2 67: (ns/day) (hour/ns) -67: Performance: 139.990 0.171 +67: Performance: 131.953 0.182 67: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used @@ -161078,12 +161129,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 192.3 +67: Time: 0.001 0.001 190.0 67: (ns/day) (hour/ns) -67: Performance: 522.173 0.046 +67: Performance: 807.100 0.030 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (9 ms) -67: [----------] 9 tests from DensityFittingTest (113 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (8 ms) +67: [----------] 9 tests from DensityFittingTest (54 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -161127,11 +161178,11 @@ 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.9 +67: Time: 0.000 0.000 184.5 67: (ns/day) (hour/ns) -67: Performance: 506.836 0.047 +67: Performance: 476.200 0.050 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2146035703 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -77621143 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161142,7 +161193,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (4 ms) +67: [ OK ] MimicTest.OneQuantumMol (5 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -161181,11 +161232,11 @@ 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.005 0.003 197.7 +67: Time: 0.001 0.001 193.9 67: (ns/day) (hour/ns) -67: Performance: 31.152 0.770 +67: Performance: 171.342 0.140 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -137445377 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1128826375 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161196,7 +161247,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (7 ms) +67: [ OK ] MimicTest.AllQuantumMol (4 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -161234,15 +161285,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 13 % of the run time was spent in pair search, +67: NOTE: 15 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 188.8 +67: Time: 0.000 0.000 187.6 67: (ns/day) (hour/ns) -67: Performance: 298.507 0.080 +67: Performance: 373.596 0.064 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -20709505 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -572523723 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161253,7 +161304,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (5 ms) +67: [ OK ] MimicTest.TwoQuantumMol (4 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -161291,15 +161342,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 13 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 192.1 +67: Time: 0.001 0.000 190.3 67: (ns/day) (hour/ns) -67: Performance: 188.645 0.127 +67: Performance: 244.197 0.098 67: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -403800123 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1610613763 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -161318,8 +161369,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (17 ms) -67: [----------] 4 tests from MimicTest (36 ms total) +67: [ OK ] MimicTest.BondCuts (12 ms) +67: [----------] 4 tests from MimicTest (26 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -161357,11 +161408,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 57413. +67: IMD: Listening for IMD connection on port 47349. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -621474433 +67: Setting the LD random seed to -8396033 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161384,10 +161435,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.001 188.4 +67: Time: 0.001 0.001 189.4 67: (ns/day) (hour/ns) -67: Performance: 726.957 0.033 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (69 ms) +67: Performance: 751.322 0.032 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (61 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -161420,7 +161471,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 58595. +67: IMD: Listening for IMD connection on port 47231. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -161436,7 +161487,7 @@ 67: Potential Energy = 1.19770464690297e+03 67: Maximum force = 1.77948604657896e+04 on atom 9 67: Norm of force = 7.87328617833980e+03 -67: Setting the LD random seed to -271057813 +67: Setting the LD random seed to -12619973 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161445,13 +161496,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (61 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (131 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (63 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (125 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (305 ms total) +67: [==========] 15 tests from 3 test suites ran. (226 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.32 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.25 sec test 68 Start 68: MdrunIOTests @@ -161482,7 +161533,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1116804613 +68: Setting the LD random seed to -1075995410 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161501,7 +161552,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -161529,7 +161580,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -26215685 +68: Setting the LD random seed to -1495318809 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161582,7 +161633,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -386012995 +68: Setting the LD random seed to -402669569 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161601,9 +161652,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to 2138028765 +68: Setting the LD random seed to 2146270943 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161622,7 +161673,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (4 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (9 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -161646,7 +161697,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -67162757 +68: Setting the LD random seed to -35927809 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161665,7 +161716,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (4 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (5 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive 68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord @@ -161696,7 +161747,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -73424388 +68: Setting the LD random seed to -673759449 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161741,7 +161792,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -1073879057 +68: 2 3 2 Setting the LD random seed to -1107402769 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161758,9 +161809,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -13109697 +68: Setting the LD random seed to -138420001 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161769,8 +161820,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) -68: [----------] 9 tests from GromppTest (32 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) +68: [----------] 9 tests from GromppTest (41 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -161797,7 +161848,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1345339848 +68: Setting the LD random seed to 2012904926 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -161819,10 +161870,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 16 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.2 +68: Time: 0.037 0.019 199.5 68: (ns/day) (hour/ns) -68: Performance: 164.722 0.146 +68: Performance: 13.934 1.722 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -161858,11 +161912,14 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 19 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.8 +68: Time: 0.031 0.016 199.4 68: (ns/day) (hour/ns) -68: Performance: 412.586 0.058 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (9 ms) +68: Performance: 16.606 1.445 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (49 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -161888,8 +161945,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 11: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to 1231810331 +68: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -573571738 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -161909,15 +161966,13 @@ 68: 68: This run will generate roughly 0 Mb of data 68: -68: Writing final coordinates. -68: -68: NOTE: 35 % of the run time was spent in pair search, +68: NOTE: 40 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.002 197.2 +68: Time: 0.029 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 3544.565 0.007 +68: Performance: 11.739 2.044 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 102 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -161932,7 +161987,7 @@ 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' -68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +68: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps @@ -161954,10 +162009,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.9 +68: Time: 0.506 0.253 200.0 68: (ns/day) (hour/ns) -68: Performance: 408.094 0.059 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (10 ms) +68: Performance: 34.820 0.689 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (281 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -161982,7 +162037,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1007167585 +68: Setting the LD random seed to -948514987 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162005,9 +162060,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.6 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 422.528 0.057 +68: Performance: 451.667 0.053 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -162044,9 +162099,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.4 +68: Time: 0.001 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 450.171 0.053 +68: Performance: 490.597 0.049 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 6 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -162082,10 +162137,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 14 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.2 +68: Time: 0.001 0.000 193.1 68: (ns/day) (hour/ns) -68: Performance: 443.017 0.054 +68: Performance: 526.982 0.046 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 8 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -162121,10 +162179,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 10 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.5 +68: Time: 0.001 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 426.673 0.056 +68: Performance: 437.139 0.055 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162139,14 +162200,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 26 % of the run time was spent in pair search, +68: NOTE: 16 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 170.6 +68: Time: 0.000 0.000 179.5 68: (ns/day) (hour/ns) -68: Performance: 633.545 0.038 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (17 ms) +68: Performance: 407.635 0.059 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (15 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162171,7 +162232,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -739381291 +68: Setting the LD random seed to -441731714 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162194,9 +162255,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.4 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 438.196 0.055 +68: Performance: 455.643 0.053 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -162233,10 +162294,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.8 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 677.360 0.035 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (9 ms) +68: Performance: 645.968 0.037 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (8 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162261,7 +162322,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -312499019 +68: Setting the LD random seed to 1879046399 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162283,10 +162344,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 22 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.3 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 440.682 0.054 +68: Performance: 377.618 0.064 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Input file: @@ -162331,7 +162395,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 519499515 +68: Setting the LD random seed to 434814139 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162354,9 +162418,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.1 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 451.855 0.053 +68: Performance: 429.200 0.056 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) @@ -162393,11 +162457,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.4 +68: Time: 0.001 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 430.219 0.056 +68: Performance: 476.408 0.050 68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (8 ms) -68: [----------] 6 tests from MdrunTerminationTest (61 ms total) +68: [----------] 6 tests from MdrunTerminationTest (368 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -162459,14 +162523,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 10 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.7 +68: Time: 0.002 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 1774.876 0.014 +68: Performance: 1607.251 0.015 68: trr version: GMX_trn_file (double precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (6 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (5 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -162526,14 +162593,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 24 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.0 +68: Time: 0.031 0.015 199.5 68: (ns/day) (hour/ns) -68: Performance: 1331.732 0.018 +68: Performance: 95.333 0.252 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (6 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (12 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (20 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (26 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162618,10 +162688,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 11 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.115 0.058 199.9 68: (ns/day) (hour/ns) -68: Performance: 1664.575 0.014 +68: Performance: 25.421 0.944 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -162638,9 +162711,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.8 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 1324.194 0.018 +68: Performance: 1251.051 0.019 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -162657,13 +162730,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.001 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 1244.844 0.019 +68: Performance: 1171.092 0.020 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (74 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -162749,7 +162822,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 1731.963 0.014 +68: Performance: 1696.199 0.014 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -162766,9 +162839,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.8 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 1065.847 0.023 +68: Performance: 1221.990 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -162785,13 +162858,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.8 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 1100.368 0.022 +68: Performance: 1212.000 0.020 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -162875,9 +162948,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.8 +68: Time: 0.002 0.001 196.2 68: (ns/day) (hour/ns) -68: Performance: 1302.451 0.018 +68: Performance: 1392.854 0.017 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -162894,9 +162967,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.1 +68: Time: 0.001 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 901.961 0.027 +68: Performance: 1054.475 0.023 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -162913,13 +162986,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.3 +68: Time: 0.002 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 103.856 0.231 +68: Performance: 948.383 0.025 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (21 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -163003,9 +163076,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.6 +68: Time: 0.002 0.001 195.8 68: (ns/day) (hour/ns) -68: Performance: 1293.971 0.019 +68: Performance: 1352.787 0.018 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163022,9 +163095,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.3 +68: Time: 0.002 0.001 195.0 68: (ns/day) (hour/ns) -68: Performance: 842.110 0.028 +68: Performance: 923.673 0.026 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163041,13 +163114,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.4 +68: Time: 0.002 0.001 188.9 68: (ns/day) (hour/ns) -68: Performance: 894.294 0.027 +68: Performance: 888.448 0.027 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -163116,9 +163189,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.5 +68: Time: 0.002 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 1663.676 0.014 +68: Performance: 1723.243 0.014 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163134,9 +163207,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.4 +68: Time: 0.001 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 1143.580 0.021 +68: Performance: 1245.319 0.019 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163152,13 +163225,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.2 +68: Time: 0.001 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 1030.813 0.023 +68: Performance: 1129.325 0.021 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -163229,9 +163302,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.7 +68: Time: 0.003 0.002 195.7 68: (ns/day) (hour/ns) -68: Performance: 2068.702 0.012 +68: Performance: 973.391 0.025 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: @@ -163249,9 +163322,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.4 +68: Time: 0.001 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 1341.074 0.018 +68: Performance: 1172.355 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: @@ -163269,13 +163342,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.4 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 1111.240 0.022 +68: Performance: 1202.171 0.020 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -163348,9 +163421,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.002 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 1691.077 0.014 +68: Performance: 1735.379 0.014 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163366,9 +163439,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.4 +68: Time: 0.001 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 1094.460 0.022 +68: Performance: 1289.637 0.019 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163384,13 +163457,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.1 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 1068.640 0.022 +68: Performance: 1260.723 0.019 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -163465,9 +163538,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.2 +68: Time: 0.009 0.004 197.5 68: (ns/day) (hour/ns) -68: Performance: 1691.077 0.014 +68: Performance: 338.308 0.071 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -163484,10 +163557,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 31 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.8 +68: Time: 0.028 0.014 199.5 68: (ns/day) (hour/ns) -68: Performance: 1057.552 0.023 +68: Performance: 54.859 0.437 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -163505,13 +163581,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.4 +68: Time: 0.001 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 1081.755 0.022 +68: Performance: 1139.186 0.021 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (20 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (35 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -163615,9 +163691,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.2 +68: Time: 0.005 0.003 195.5 68: (ns/day) (hour/ns) -68: Performance: 2028.513 0.012 +68: Performance: 561.842 0.043 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163634,9 +163710,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.0 +68: Time: 0.003 0.002 193.9 68: (ns/day) (hour/ns) -68: Performance: 1320.976 0.018 +68: Performance: 446.841 0.054 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163653,13 +163729,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.5 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 1258.291 0.019 +68: Performance: 675.677 0.036 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (30 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -163763,9 +163839,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.1 +68: Time: 0.002 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 1659.196 0.014 +68: Performance: 1632.810 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163782,9 +163858,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.6 +68: Time: 0.001 0.001 190.2 68: (ns/day) (hour/ns) -68: Performance: 1174.466 0.020 +68: Performance: 1317.774 0.018 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163801,13 +163877,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.6 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 1085.716 0.022 +68: Performance: 1026.918 0.023 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -163911,9 +163987,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.4 +68: Time: 0.011 0.006 198.3 68: (ns/day) (hour/ns) -68: Performance: 1357.258 0.018 +68: Performance: 258.198 0.093 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163930,9 +164006,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.002 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 932.654 0.026 +68: Performance: 850.011 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163949,13 +164025,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.8 +68: Time: 0.002 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 820.707 0.029 +68: Performance: 736.394 0.033 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (20 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -164059,9 +164135,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.5 +68: Time: 0.002 0.001 195.1 68: (ns/day) (hour/ns) -68: Performance: 1365.077 0.018 +68: Performance: 1233.599 0.019 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164078,9 +164154,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.8 +68: Time: 0.002 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 852.009 0.028 +68: Performance: 848.904 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164097,13 +164173,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.1 +68: Time: 0.003 0.002 193.7 68: (ns/day) (hour/ns) -68: Performance: 875.098 0.027 +68: Performance: 452.106 0.053 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (15 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -164190,9 +164266,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.9 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 1496.016 0.016 +68: Performance: 1644.579 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164208,9 +164284,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.4 +68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 1201.728 0.020 +68: Performance: 1095.931 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164226,9 +164302,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.9 +68: Time: 0.001 0.001 188.0 68: (ns/day) (hour/ns) -68: Performance: 1096.668 0.022 +68: Performance: 1001.379 0.024 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file @@ -164321,9 +164397,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.5 +68: Time: 0.002 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 2010.638 0.012 +68: Performance: 1623.345 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: @@ -164341,9 +164417,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 1166.485 0.021 +68: Performance: 1123.877 0.021 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: @@ -164361,13 +164437,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.0 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 1069.692 0.022 +68: Performance: 1012.257 0.024 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (15 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (16 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -164458,9 +164534,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.002 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 1642.387 0.015 +68: Performance: 1797.664 0.013 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164476,9 +164552,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.4 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 1131.676 0.021 +68: Performance: 1228.433 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164494,13 +164570,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.8 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 1072.153 0.022 +68: Performance: 1038.691 0.023 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -164593,9 +164669,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.4 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 1534.777 0.016 +68: Performance: 1556.098 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: @@ -164613,9 +164689,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.0 +68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 1186.860 0.020 +68: Performance: 1073.212 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: @@ -164633,9 +164709,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.4 +68: Time: 0.002 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 1077.822 0.022 +68: Performance: 998.008 0.024 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file @@ -164789,9 +164865,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.4 +68: Time: 0.003 0.002 190.5 68: (ns/day) (hour/ns) -68: Performance: 871.371 0.028 +68: Performance: 826.260 0.029 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -164810,9 +164886,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.5 +68: Time: 0.003 0.002 194.0 68: (ns/day) (hour/ns) -68: Performance: 525.877 0.046 +68: Performance: 497.862 0.048 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -164831,13 +164907,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.1 +68: Time: 0.003 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 676.377 0.035 +68: Performance: 567.808 0.042 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (33 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (36 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -164989,7 +165065,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.003 0.002 194.8 68: (ns/day) (hour/ns) -68: Performance: 906.636 0.026 +68: Performance: 867.811 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165008,9 +165084,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.2 +68: Time: 0.002 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 750.113 0.032 +68: Performance: 649.053 0.037 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165029,13 +165105,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.8 +68: Time: 0.006 0.003 196.6 68: (ns/day) (hour/ns) -68: Performance: 644.436 0.037 +68: Performance: 259.198 0.093 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (29 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (35 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -165185,9 +165261,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.002 196.3 +68: Time: 0.004 0.002 195.1 68: (ns/day) (hour/ns) -68: Performance: 601.327 0.040 +68: Performance: 759.629 0.032 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165206,9 +165282,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.4 +68: Time: 0.002 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 635.273 0.038 +68: Performance: 613.177 0.039 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165227,13 +165303,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.2 +68: Time: 0.003 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 612.142 0.039 +68: Performance: 581.682 0.041 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (33 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -165383,9 +165459,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.6 +68: Time: 0.004 0.002 195.0 68: (ns/day) (hour/ns) -68: Performance: 699.749 0.034 +68: Performance: 771.714 0.031 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165404,9 +165480,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.3 +68: Time: 0.003 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 608.828 0.039 +68: Performance: 594.295 0.040 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165425,13 +165501,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.9 +68: Time: 0.003 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 609.624 0.039 +68: Performance: 590.636 0.041 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (32 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -165564,9 +165640,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 197.7 +68: Time: 0.004 0.002 195.3 68: (ns/day) (hour/ns) -68: Performance: 258.783 0.093 +68: Performance: 785.690 0.031 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -165584,9 +165660,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.3 +68: Time: 0.002 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 649.311 0.037 +68: Performance: 632.685 0.038 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -165604,13 +165680,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.0 +68: Time: 0.002 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 633.915 0.038 +68: Performance: 606.225 0.040 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (61 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (51 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -165745,9 +165821,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.9 +68: Time: 0.003 0.002 195.4 68: (ns/day) (hour/ns) -68: Performance: 841.381 0.029 +68: Performance: 843.108 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 68: @@ -165767,9 +165843,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.7 +68: Time: 0.011 0.006 197.7 68: (ns/day) (hour/ns) -68: Performance: 713.362 0.034 +68: Performance: 138.722 0.173 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 68: @@ -165789,13 +165865,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.1 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 643.673 0.037 +68: Performance: 605.775 0.040 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (118 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (127 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -165932,9 +166008,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.8 +68: Time: 0.004 0.002 195.7 68: (ns/day) (hour/ns) -68: Performance: 720.790 0.033 +68: Performance: 693.604 0.035 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -165952,9 +166028,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.9 +68: Time: 0.003 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 545.217 0.044 +68: Performance: 541.686 0.044 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -165972,9 +166048,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.4 +68: Time: 0.003 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 585.231 0.041 +68: Performance: 533.796 0.045 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file @@ -166119,7 +166195,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.004 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 714.520 0.034 +68: Performance: 749.191 0.032 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: @@ -166139,9 +166215,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.1 +68: Time: 0.003 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 587.444 0.041 +68: Performance: 587.974 0.041 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: @@ -166161,14 +166237,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.6 +68: Time: 0.003 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 542.768 0.044 +68: Performance: 548.703 0.044 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (68 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (660 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (66 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (759 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -166286,9 +166362,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 194.3 +68: Time: 0.004 0.002 194.4 68: (ns/day) (hour/ns) -68: Performance: 772.295 0.031 +68: Performance: 698.163 0.034 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166305,9 +166381,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.2 +68: Time: 0.002 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 625.286 0.038 +68: Performance: 614.101 0.039 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166324,13 +166400,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.2 +68: Time: 0.002 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 640.639 0.037 +68: Performance: 623.374 0.039 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (42 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -166448,7 +166524,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.003 0.002 193.7 68: (ns/day) (hour/ns) -68: Performance: 911.465 0.026 +68: Performance: 866.347 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166465,9 +166541,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.5 +68: Time: 0.002 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 662.770 0.036 +68: Performance: 702.151 0.034 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166484,13 +166560,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.9 +68: Time: 0.003 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 620.409 0.039 +68: Performance: 546.313 0.044 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -166606,9 +166682,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.7 +68: Time: 0.004 0.002 197.0 68: (ns/day) (hour/ns) -68: Performance: 675.282 0.036 +68: Performance: 652.329 0.037 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166625,9 +166701,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.7 +68: Time: 0.005 0.003 197.3 68: (ns/day) (hour/ns) -68: Performance: 462.098 0.052 +68: Performance: 282.111 0.085 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166646,11 +166722,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.003 0.002 190.8 68: (ns/day) (hour/ns) -68: Performance: 510.405 0.047 +68: Performance: 449.117 0.053 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (32 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (34 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -166766,9 +166842,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.8 +68: Time: 0.015 0.008 198.9 68: (ns/day) (hour/ns) -68: Performance: 652.467 0.037 +68: Performance: 193.967 0.124 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166785,9 +166861,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 192.5 +68: Time: 0.004 0.002 196.6 68: (ns/day) (hour/ns) -68: Performance: 484.404 0.050 +68: Performance: 359.988 0.067 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166804,13 +166880,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 190.8 +68: Time: 0.003 0.002 191.5 68: (ns/day) (hour/ns) -68: Performance: 446.841 0.054 +68: Performance: 479.208 0.050 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (33 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (38 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -166909,9 +166985,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.0 +68: Time: 0.003 0.002 194.7 68: (ns/day) (hour/ns) -68: Performance: 815.109 0.029 +68: Performance: 852.441 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -166927,9 +167003,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.5 +68: Time: 0.002 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 617.356 0.039 +68: Performance: 627.934 0.038 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -166945,13 +167021,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.8 +68: Time: 0.003 0.002 193.3 68: (ns/day) (hour/ns) -68: Performance: 613.523 0.039 +68: Performance: 510.565 0.047 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (49 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (46 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -167052,9 +167128,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 193.9 +68: Time: 0.004 0.002 194.3 68: (ns/day) (hour/ns) -68: Performance: 887.822 0.027 +68: Performance: 806.149 0.030 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: @@ -167072,9 +167148,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.2 +68: Time: 0.002 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 658.222 0.036 +68: Performance: 616.306 0.039 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: @@ -167092,13 +167168,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.9 +68: Time: 0.003 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 674.140 0.036 +68: Performance: 587.550 0.041 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (127 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (133 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -167201,9 +167277,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.1 +68: Time: 0.004 0.002 194.9 68: (ns/day) (hour/ns) -68: Performance: 781.504 0.031 +68: Performance: 747.373 0.032 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167219,9 +167295,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.0 +68: Time: 0.003 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 530.669 0.045 +68: Performance: 539.535 0.044 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167237,13 +167313,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.1 +68: Time: 0.003 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 547.046 0.044 +68: Performance: 521.171 0.046 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (42 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (43 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -167348,9 +167424,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.2 +68: Time: 0.004 0.002 194.6 68: (ns/day) (hour/ns) -68: Performance: 768.441 0.031 +68: Performance: 772.101 0.031 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: @@ -167368,9 +167444,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.6 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 618.409 0.039 +68: Performance: 600.422 0.040 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: @@ -167388,14 +167464,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 188.4 +68: Time: 0.003 0.002 193.7 68: (ns/day) (hour/ns) -68: Performance: 572.392 0.042 +68: Performance: 473.641 0.051 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (47 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (403 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (48 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (419 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -167470,9 +167546,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.5 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 1521.886 0.016 +68: Performance: 1649.423 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167488,9 +167564,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.8 +68: Time: 0.001 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 1161.500 0.021 +68: Performance: 1053.453 0.023 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167506,13 +167582,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.6 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 1189.023 0.020 +68: Performance: 1080.680 0.022 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (14 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -167587,9 +167663,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.002 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 1689.686 0.014 +68: Performance: 1703.233 0.014 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -167607,9 +167683,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.7 +68: Time: 0.001 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 1126.984 0.021 +68: Performance: 1069.692 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -167627,13 +167703,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.7 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 917.180 0.026 +68: Performance: 1024.016 0.023 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -167716,9 +167792,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.1 +68: Time: 0.001 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 1269.702 0.019 +68: Performance: 1889.173 0.013 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167734,9 +167810,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.5 +68: Time: 0.001 0.001 189.7 68: (ns/day) (hour/ns) -68: Performance: 1156.557 0.021 +68: Performance: 1282.537 0.019 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167752,13 +167828,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.7 +68: Time: 0.001 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 1084.272 0.022 +68: Performance: 1074.272 0.022 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (16 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -167843,9 +167919,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.1 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 1706.536 0.014 +68: Performance: 1562.413 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -167863,9 +167939,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.6 +68: Time: 0.010 0.005 198.4 68: (ns/day) (hour/ns) -68: Performance: 1181.700 0.020 +68: Performance: 148.974 0.161 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -167883,13 +167959,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.5 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1013.515 0.024 +68: Performance: 1013.830 0.024 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (27 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -167962,9 +168038,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.2 +68: Time: 0.005 0.002 196.3 68: (ns/day) (hour/ns) -68: Performance: 1276.542 0.019 +68: Performance: 629.918 0.038 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167980,9 +168056,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.4 +68: Time: 0.004 0.002 196.4 68: (ns/day) (hour/ns) -68: Performance: 687.933 0.035 +68: Performance: 356.564 0.067 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167998,13 +168074,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 188.3 +68: Time: 0.002 0.001 190.2 68: (ns/day) (hour/ns) -68: Performance: 755.499 0.032 +68: Performance: 785.523 0.031 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (17 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -168079,9 +168155,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.1 +68: Time: 0.010 0.005 198.2 68: (ns/day) (hour/ns) -68: Performance: 1539.763 0.016 +68: Performance: 290.211 0.083 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168101,7 +168177,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 838.861 0.029 +68: Performance: 850.454 0.028 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168119,13 +168195,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 195.3 +68: Time: 0.002 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 240.985 0.100 +68: Performance: 892.581 0.027 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (20 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (19 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -168200,7 +168276,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.003 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 1089.599 0.022 +68: Performance: 1121.944 0.021 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168216,9 +168292,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.2 +68: Time: 0.002 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 751.842 0.032 +68: Performance: 820.707 0.029 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168234,13 +168310,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.2 +68: Time: 0.002 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 776.730 0.031 +68: Performance: 759.369 0.032 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (15 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (16 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -168317,7 +168393,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 1166.558 0.021 +68: Performance: 1158.660 0.021 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168335,9 +168411,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.9 +68: Time: 0.002 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 812.326 0.030 +68: Performance: 919.507 0.026 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168355,14 +168431,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 188.9 +68: Time: 0.005 0.003 194.1 68: (ns/day) (hour/ns) -68: Performance: 752.189 0.032 +68: Performance: 295.934 0.081 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (15 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (123 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (16 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (141 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -168448,9 +168524,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.0 +68: Time: 0.002 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 1906.714 0.013 +68: Performance: 1631.081 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -168467,9 +168543,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.1 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1066.893 0.022 +68: Performance: 1080.322 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -168486,13 +168562,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.9 +68: Time: 0.001 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 1034.409 0.023 +68: Performance: 1060.303 0.023 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -168576,9 +168652,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.8 +68: Time: 0.003 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 1208.671 0.020 +68: Performance: 1053.273 0.023 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -168595,9 +168671,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.0 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 808.701 0.030 +68: Performance: 819.470 0.029 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -168614,14 +168690,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.1 +68: Time: 0.002 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 692.902 0.035 +68: Performance: 655.049 0.037 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (15 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (30 ms total) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (29 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -168696,9 +168772,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.9 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 1620.782 0.015 +68: Performance: 1966.984 0.012 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168714,9 +168790,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.0 +68: Time: 0.002 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 1097.406 0.022 +68: Performance: 829.052 0.029 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168732,13 +168808,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.4 +68: Time: 0.011 0.006 198.2 68: (ns/day) (hour/ns) -68: Performance: 1041.012 0.023 +68: Performance: 140.934 0.170 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (19 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -168811,9 +168887,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.1 +68: Time: 0.002 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 1634.543 0.015 +68: Performance: 1617.378 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168829,9 +168905,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.7 +68: Time: 0.001 0.001 189.8 68: (ns/day) (hour/ns) -68: Performance: 1187.292 0.020 +68: Performance: 1188.590 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168847,9 +168923,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.1 +68: Time: 0.001 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 963.513 0.025 +68: Performance: 1200.401 0.020 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file @@ -168936,9 +169012,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.1 +68: Time: 0.002 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 1638.456 0.015 +68: Performance: 1654.739 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168954,9 +169030,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.2 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1026.918 0.023 +68: Performance: 1099.255 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168972,13 +169048,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.5 +68: Time: 0.002 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 1043.677 0.023 +68: Performance: 957.010 0.025 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (15 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (14 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -169061,9 +169137,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.2 +68: Time: 0.002 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 1562.017 0.015 +68: Performance: 1583.700 0.015 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169079,9 +169155,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.5 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 1127.763 0.021 +68: Performance: 1031.791 0.023 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169097,9 +169173,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.5 +68: Time: 0.001 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 1012.885 0.024 +68: Performance: 1068.991 0.022 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file @@ -169176,9 +169252,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.6 +68: Time: 0.002 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 1436.706 0.017 +68: Performance: 1328.000 0.018 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169194,9 +169270,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.002 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 800.169 0.030 +68: Performance: 874.629 0.027 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169212,13 +169288,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.6 +68: Time: 0.002 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 706.409 0.034 +68: Performance: 815.781 0.029 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (13 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -169291,9 +169367,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.2 +68: Time: 0.002 0.001 195.3 68: (ns/day) (hour/ns) -68: Performance: 1243.559 0.019 +68: Performance: 1219.437 0.020 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169309,9 +169385,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.0 +68: Time: 0.002 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 760.254 0.032 +68: Performance: 763.458 0.031 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169327,13 +169403,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.5 +68: Time: 0.002 0.001 189.4 68: (ns/day) (hour/ns) -68: Performance: 728.336 0.033 +68: Performance: 746.337 0.032 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (15 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (14 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -169408,9 +169484,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.4 +68: Time: 0.003 0.001 195.3 68: (ns/day) (hour/ns) -68: Performance: 975.086 0.025 +68: Performance: 1099.125 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169426,9 +169502,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.5 +68: Time: 0.002 0.001 194.5 68: (ns/day) (hour/ns) -68: Performance: 780.261 0.031 +68: Performance: 796.651 0.030 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169444,14 +169520,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.8 +68: Time: 0.021 0.011 198.4 68: (ns/day) (hour/ns) -68: Performance: 699.590 0.034 +68: Performance: 72.800 0.330 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (14 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (102 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (24 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (114 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169534,9 +169610,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.7 +68: Time: 0.004 0.002 195.6 68: (ns/day) (hour/ns) -68: Performance: 943.140 0.025 +68: Performance: 775.600 0.031 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169552,9 +169628,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.9 +68: Time: 0.002 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 695.414 0.035 +68: Performance: 658.488 0.036 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169570,14 +169646,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.0 +68: Time: 0.002 0.001 189.3 68: (ns/day) (hour/ns) -68: Performance: 618.058 0.039 +68: Performance: 610.880 0.039 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (16 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (16 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (15 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (15 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169681,9 +169757,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.1 +68: Time: 0.002 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 1616.529 0.015 +68: Performance: 1248.600 0.019 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169700,9 +169776,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 188.8 +68: Time: 0.001 0.001 189.3 68: (ns/day) (hour/ns) -68: Performance: 1160.673 0.021 +68: Performance: 1067.591 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169719,13 +169795,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.3 +68: Time: 0.002 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 924.459 0.026 +68: Performance: 936.941 0.026 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (15 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (19 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169827,9 +169903,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.1 +68: Time: 0.003 0.001 193.7 68: (ns/day) (hour/ns) -68: Performance: 1151.943 0.021 +68: Performance: 1099.713 0.022 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169846,9 +169922,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.002 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 740.407 0.032 +68: Performance: 719.024 0.033 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169865,18 +169941,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 192.5 +68: Time: 0.002 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 449.861 0.053 +68: Performance: 705.035 0.034 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (18 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (33 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (17 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (36 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -537264409 +68: Setting the AWH bias MC random seed to -159664281 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -169907,7 +169983,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -134479873 +68: Setting the AWH bias MC random seed to -1683439617 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -169991,9 +170067,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 191.5 +68: Time: 0.004 0.002 192.0 68: (ns/day) (hour/ns) -68: Performance: 774.041 0.031 +68: Performance: 789.617 0.030 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170009,9 +170085,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 189.1 +68: Time: 0.003 0.001 189.3 68: (ns/day) (hour/ns) -68: Performance: 571.690 0.042 +68: Performance: 530.151 0.045 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170027,15 +170103,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 190.1 +68: Time: 0.003 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 509.688 0.047 +68: Performance: 526.217 0.046 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (40 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to 2143270911 +68: Setting the AWH bias MC random seed to -100692865 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170066,7 +170142,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -34817 +68: Setting the AWH bias MC random seed to -34488449 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170150,9 +170226,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 192.1 +68: Time: 0.004 0.002 192.4 68: (ns/day) (hour/ns) -68: Performance: 779.329 0.031 +68: Performance: 759.910 0.032 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170168,9 +170244,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 189.7 +68: Time: 0.003 0.002 190.4 68: (ns/day) (hour/ns) -68: Performance: 533.970 0.045 +68: Performance: 505.814 0.047 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170186,14 +170262,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 190.9 +68: Time: 0.003 0.002 189.8 68: (ns/day) (hour/ns) -68: Performance: 456.089 0.053 +68: Performance: 491.633 0.049 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (46 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (87 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (40 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (80 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170290,9 +170366,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.007 0.003 197.3 +68: Time: 0.019 0.009 198.9 68: (ns/day) (hour/ns) -68: Performance: 431.233 0.056 +68: Performance: 156.206 0.154 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170307,10 +170383,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 27 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.3 +68: Time: 0.024 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 341.983 0.070 +68: Performance: 63.691 0.377 68: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170326,14 +170405,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.002 190.6 +68: Time: 0.004 0.002 191.8 68: (ns/day) (hour/ns) -68: Performance: 316.988 0.076 +68: Performance: 336.757 0.071 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (47 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (47 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (67 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (68 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -170364,7 +170443,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -16781341 +68: Setting the LD random seed to -264198 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -170393,7 +170472,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 188.1 68: (ns/day) (hour/ns) -68: Performance: 280.595 0.086 +68: Performance: 266.658 0.090 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (5 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 @@ -170424,7 +170503,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -302662721 +68: Setting the LD random seed to 2143138751 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -170451,9 +170530,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.5 +68: Time: 0.002 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 191.790 0.125 +68: Performance: 211.799 0.113 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (6 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 @@ -170490,7 +170569,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -570427393 +68: Setting the LD random seed to -310386187 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -170517,17 +170596,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 188.2 +68: Time: 0.001 0.001 187.3 68: (ns/day) (hour/ns) -68: Performance: 275.162 0.087 +68: Performance: 326.035 0.074 68: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (5 ms) 68: [----------] 3 tests from Checking/InitialConstraintsTest (17 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (1725 ms total) +68: [==========] 76 tests from 13 test suites ran. (2214 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 1.74 sec +68/92 Test #68: MdrunIOTests .............................. Passed 2.24 sec test 69 Start 69: MdrunTestsOneRank @@ -170578,7 +170657,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1262486561 +69: Setting the LD random seed to -1379936771 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -170622,13 +170701,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 32 % of the run time was spent in pair search, +69: NOTE: 28 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.266 0.133 199.9 +69: Time: 0.462 0.231 199.9 69: (ns/day) (hour/ns) -69: Performance: 9.750 2.462 +69: Performance: 5.608 4.280 69: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: @@ -170653,15 +170732,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.223 0.112 199.9 +69: Time: 0.272 0.137 199.1 69: (ns/day) (hour/ns) -69: Performance: 11.608 2.068 -69: [ OK ] CompelTest.SwapCanRun (626 ms) -69: [----------] 1 test from CompelTest (626 ms total) +69: Performance: 9.494 2.528 +69: [ OK ] CompelTest.SwapCanRun (733 ms) +69: [----------] 1 test from CompelTest (733 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -170703,14 +170782,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 187.3 +69: Time: 0.000 0.000 187.4 69: (ns/day) (hour/ns) -69: Performance: 315.944 0.076 -69: Setting the LD random seed to -33687683 +69: Performance: 393.900 0.061 +69: Setting the LD random seed to -94916741 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170719,7 +170798,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -170763,10 +170842,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 187.8 +69: Time: 0.000 0.000 187.0 69: (ns/day) (hour/ns) -69: Performance: 319.566 0.075 -69: Setting the LD random seed to 1540353873 +69: Performance: 397.791 0.060 +69: Setting the LD random seed to -2163725 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170775,7 +170854,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -170819,10 +170898,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 188.0 +69: Time: 0.000 0.000 187.2 69: (ns/day) (hour/ns) -69: Performance: 323.850 0.074 -69: Setting the LD random seed to -201347365 +69: Performance: 346.120 0.069 +69: Setting the LD random seed to -805314629 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170831,7 +170910,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (10 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -170871,14 +170950,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 13 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 187.8 +69: Time: 0.000 0.000 187.5 69: (ns/day) (hour/ns) -69: Performance: 334.924 0.072 -69: Setting the LD random seed to -33837569 +69: Performance: 333.077 0.072 +69: Setting the LD random seed to -1862798337 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170887,7 +170966,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -170927,14 +171006,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 50 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.2 +69: Time: 0.012 0.006 199.0 69: (ns/day) (hour/ns) -69: Performance: 479.349 0.050 -69: Setting the LD random seed to -43005188 +69: Performance: 14.908 1.610 +69: Setting the LD random seed to -1616904473 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170943,7 +171022,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (12 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -170983,14 +171062,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 13 % of the run time was spent in pair search, +69: NOTE: 51 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 188.5 +69: Time: 0.011 0.006 199.2 69: (ns/day) (hour/ns) -69: Performance: 314.846 0.076 -69: Setting the LD random seed to -537536542 +69: Performance: 15.102 1.589 +69: Setting the LD random seed to -569245702 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170999,8 +171078,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -69: [----------] 6 tests from BondedInteractionsTest (36 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (13 ms) +69: [----------] 6 tests from BondedInteractionsTest (48 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -171035,26 +171114,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 52 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 160.1 +69: Time: 0.011 0.006 198.6 69: (ns/day) (hour/ns) -69: Performance: 1086.620 0.022 +69: Performance: 31.207 0.769 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1055878902 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1167069429 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -394269320 +69: Setting gen_seed to -1096950915 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (13 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -171082,7 +171161,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to 1609752349 +69: Setting the LD random seed to -68454530 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171102,13 +171181,17 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 1 % of the run time was spent in domain decomposition, +69: 17 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.059 0.030 199.7 +69: Time: 0.068 0.034 199.7 69: (ns/day) (hour/ns) -69: Performance: 121.902 0.197 +69: Performance: 106.495 0.225 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (361 ms) -69: [----------] 2 tests from BoxDeformationTest (366 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (347 ms) +69: [----------] 2 tests from BoxDeformationTest (361 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -171157,7 +171240,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -134484179 +69: Setting the LD random seed to -171314196 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171196,13 +171279,16 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 12 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.370 0.185 199.9 +69: Time: 0.432 0.216 199.9 69: (ns/day) (hour/ns) -69: Performance: 10.262 2.339 +69: Performance: 8.796 2.728 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (559 ms) -69: [----------] 1 test from PositionRestraintCommTest (559 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (621 ms) +69: [----------] 1 test from PositionRestraintCommTest (622 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -171240,7 +171326,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1250427941 +69: Setting the LD random seed to -1076507425 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171262,10 +171348,14 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 13 % of the run time was spent in domain decomposition, +69: 5 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 192.4 +69: Time: 0.105 0.052 199.8 69: (ns/day) (hour/ns) -69: Performance: 197.207 0.122 +69: Performance: 8.258 2.906 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -171300,7 +171390,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -407635009 +69: Setting the LD random seed to -199706 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171322,10 +171412,14 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 15 % of the run time was spent in domain decomposition, +69: 5 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.4 +69: Time: 0.094 0.047 199.7 69: (ns/day) (hour/ns) -69: Performance: 247.364 0.097 +69: Performance: 9.177 2.615 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -171333,7 +171427,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (33 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (164 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -171369,7 +171463,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1700186120 +69: Setting the LD random seed to -52177991 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171391,10 +171485,14 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 13 % of the run time was spent in domain decomposition, +69: 5 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 198.4 +69: Time: 0.104 0.052 199.8 69: (ns/day) (hour/ns) -69: Performance: 67.985 0.353 +69: Performance: 8.309 2.888 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -171431,7 +171529,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -113541538 +69: Setting the LD random seed to -671779329 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171453,18 +171551,22 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 16 % of the run time was spent in domain decomposition, +69: 5 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 194.2 +69: Time: 0.093 0.046 199.8 69: (ns/day) (hour/ns) -69: Performance: 242.725 0.099 +69: Performance: 9.305 2.579 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (33 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (67 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (157 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (322 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -171495,7 +171597,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1857419231 +69: Setting the LD random seed to -30465217 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171511,10 +171613,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 12 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.1 +69: Time: 0.003 0.002 193.1 69: (ns/day) (hour/ns) -69: Performance: 728.271 0.033 +69: Performance: 280.747 0.085 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -171544,7 +171649,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1710343177 +69: Setting the LD random seed to -12648581 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171561,17 +171666,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.8 +69: Time: 0.002 0.001 192.0 69: (ns/day) (hour/ns) -69: Performance: 468.686 0.051 +69: Performance: 372.214 0.064 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (12 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (12 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (19 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (19 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -171650,12 +171755,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.5 +69: Time: 0.002 0.001 191.6 69: (ns/day) (hour/ns) -69: Performance: 737.393 0.033 +69: Performance: 915.378 0.026 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (12 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (13 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -171731,12 +171836,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.009 0.005 196.9 +69: Time: 0.003 0.002 193.8 69: (ns/day) (hour/ns) -69: Performance: 167.067 0.144 +69: Performance: 498.166 0.048 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (16 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (14 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -171813,9 +171918,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.5 +69: Time: 0.003 0.002 194.5 69: (ns/day) (hour/ns) -69: Performance: 735.232 0.033 +69: Performance: 461.249 0.052 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (12 ms) @@ -171895,12 +172000,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 159.9 +69: Time: 0.002 0.001 192.7 69: (ns/day) (hour/ns) -69: Performance: 730.784 0.033 +69: Performance: 626.487 0.038 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (11 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (14 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -171976,12 +172081,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 197.9 +69: Time: 0.003 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 146.894 0.163 +69: Performance: 520.589 0.046 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (16 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (15 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -172057,12 +172162,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.1 +69: Time: 0.109 0.055 199.8 69: (ns/day) (hour/ns) -69: Performance: 733.084 0.033 +69: Performance: 14.196 1.691 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (15 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (72 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -172134,12 +172239,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.5 +69: Time: 0.112 0.056 199.8 69: (ns/day) (hour/ns) -69: Performance: 724.776 0.033 +69: Performance: 13.863 1.731 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (14 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (76 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -172211,12 +172316,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.8 +69: Time: 0.109 0.055 199.8 69: (ns/day) (hour/ns) -69: Performance: 741.754 0.032 +69: Performance: 14.212 1.689 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (14 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (74 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -172286,12 +172391,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.1 +69: Time: 0.087 0.044 199.8 69: (ns/day) (hour/ns) -69: Performance: 692.314 0.035 +69: Performance: 17.771 1.351 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (30 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (91 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -172361,12 +172466,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.7 +69: Time: 0.089 0.045 199.8 69: (ns/day) (hour/ns) -69: Performance: 785.523 0.031 +69: Performance: 17.391 1.380 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (29 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (82 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -172436,13 +172541,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.5 +69: Time: 0.087 0.044 199.7 69: (ns/day) (hour/ns) -69: Performance: 773.415 0.031 +69: Performance: 17.810 1.348 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (31 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (205 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (81 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (550 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -172488,7 +172593,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -537142737 +69: Setting gen_seed to -304295945 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -172497,11 +172602,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 189.2 +69: Time: 0.006 0.003 196.6 69: (ns/day) (hour/ns) -69: Performance: 2679.943 0.009 +69: Performance: 521.255 0.046 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (9 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -172544,7 +172649,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -4999299 +69: Setting gen_seed to -44248081 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -172552,12 +172657,15 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 190.0 +69: Time: 0.070 0.035 199.7 69: (ns/day) (hour/ns) -69: Performance: 2264.138 0.011 +69: Performance: 44.549 0.539 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (42 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -172601,7 +172709,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -172531721 +69: Setting gen_seed to 1978938877 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -172609,12 +172717,15 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 13 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 190.3 +69: Time: 0.091 0.045 199.8 69: (ns/day) (hour/ns) -69: Performance: 2088.691 0.011 +69: Performance: 34.219 0.701 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (53 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -172657,7 +172768,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -337121315 +69: Setting gen_seed to -166728986 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -172665,20 +172776,23 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 13 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 190.0 +69: Time: 0.089 0.045 199.7 69: (ns/day) (hour/ns) -69: Performance: 2078.044 0.012 +69: Performance: 34.745 0.691 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (22 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (52 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (158 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (1956 ms total) +69: [==========] 29 tests from 8 test suites ran. (2876 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 1.97 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 2.89 sec test 70 Start 70: MdrunTestsTwoRanks @@ -172729,7 +172843,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -256936193 +70: Setting the LD random seed to -1882456321 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -172776,19 +172890,25 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 12.7%. -70: The balanceable part of the MD step is 24%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.0%. +70: Average load imbalance: 17.4%. +70: The balanceable part of the MD step is 36%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.3%. 70: +70: NOTE: 6.3 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 4 % of the run time was spent in domain decomposition, -70: 30 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 22 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.433 0.108 399.7 +70: Time: 0.997 0.249 399.9 70: (ns/day) (hour/ns) -70: Performance: 11.949 2.009 +70: Performance: 5.196 4.619 70: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: @@ -172813,15 +172933,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent in pair search, +70: NOTE: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.409 0.102 399.6 +70: Time: 0.741 0.185 399.8 70: (ns/day) (hour/ns) -70: Performance: 12.665 1.895 -70: [ OK ] CompelTest.SwapCanRun (1025 ms) -70: [----------] 1 test from CompelTest (1025 ms total) +70: Performance: 6.993 3.432 +70: [ OK ] CompelTest.SwapCanRun (967 ms) +70: [----------] 1 test from CompelTest (967 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -172863,15 +172983,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 27 % of the run time was spent in domain decomposition, -70: 11 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 9 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.088 0.022 399.2 +70: Time: 0.001 0.000 380.4 70: (ns/day) (hour/ns) -70: Performance: 3.938 6.094 -70: Setting the LD random seed to 258587902 +70: Performance: 250.009 0.096 +70: Setting the LD random seed to 1836056317 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -172880,7 +173000,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (34 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (13 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -172920,15 +173040,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 8 % of the run time was spent in pair search, +70: NOTE: 10 % of the run time was spent in domain decomposition, +70: 6 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 375.4 +70: Time: 0.002 0.000 383.6 70: (ns/day) (hour/ns) -70: Performance: 227.274 0.106 -70: Setting the LD random seed to -641400833 +70: Performance: 188.940 0.127 +70: Setting the LD random seed to 2143270911 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -172937,7 +173057,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (11 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (10 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -172977,15 +173097,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 52 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 9 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 392.0 +70: Time: 0.001 0.000 377.8 70: (ns/day) (hour/ns) -70: Performance: 68.427 0.351 -70: Setting the LD random seed to 1676582227 +70: Performance: 266.364 0.090 +70: Setting the LD random seed to -545259652 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -172994,7 +173114,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (14 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (10 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -173034,15 +173154,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 18 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 47 % of the run time was spent in domain decomposition, +70: 32 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 373.1 +70: Time: 0.102 0.026 399.6 70: (ns/day) (hour/ns) -70: Performance: 361.124 0.066 -70: Setting the LD random seed to -2508849 +70: Performance: 3.378 7.104 +70: Setting the LD random seed to -201855425 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173051,7 +173171,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (9 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (52 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -173091,15 +173211,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 12 % of the run time was spent in pair search, +70: NOTE: 35 % of the run time was spent in domain decomposition, +70: 8 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 374.5 +70: Time: 0.120 0.030 399.5 70: (ns/day) (hour/ns) -70: Performance: 342.198 0.070 -70: Setting the LD random seed to -684033 +70: Performance: 2.877 8.342 +70: Setting the LD random seed to -135266605 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173108,7 +173228,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (220 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -173148,15 +173268,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 40 % of the run time was spent in domain decomposition, -70: 17 % of the run time was spent in pair search, +70: NOTE: 47 % of the run time was spent in domain decomposition, +70: 32 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.014 399.0 +70: Time: 0.064 0.016 399.4 70: (ns/day) (hour/ns) -70: Performance: 6.077 3.950 -70: Setting the LD random seed to -805332491 +70: Performance: 5.417 4.430 +70: Setting the LD random seed to 1056964607 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173165,8 +173285,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (27 ms) -70: [----------] 6 tests from BondedInteractionsTest (103 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (33 ms) +70: [----------] 6 tests from BondedInteractionsTest (342 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -173201,22 +173321,25 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 42 % of the run time was spent in domain decomposition, -70: 22 % of the run time was spent in pair search, +70: NOTE: 25 % of the run time was spent in domain decomposition, +70: 28 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: +70: NOTE: 12 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.018 391.1 +70: Time: 0.094 0.024 398.5 70: (ns/day) (hour/ns) -70: Performance: 9.764 2.458 +70: Performance: 7.337 3.271 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -270011010 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -307239753 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -1150342933 +70: Setting gen_seed to -92803912 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -173249,7 +173372,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -1160786193 +70: Setting the LD random seed to -6916754 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173271,23 +173394,19 @@ 70: 70: 70: Dynamic load balancing report: -70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.6%. -70: The balanceable part of the MD step is 6%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.0%. -70: +70: DLB got disabled because it was unsuitable to use. +70: Average load imbalance: 6.7%. +70: The balanceable part of the MD step is 31%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.1%. 70: -70: NOTE: 31 % of the run time was spent in domain decomposition, -70: 1 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.983 0.246 399.8 +70: Time: 1.062 0.266 399.9 70: (ns/day) (hour/ns) -70: Performance: 14.755 1.627 +70: Performance: 13.660 1.757 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (664 ms) -70: [----------] 2 tests from BoxDeformationTest (707 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (697 ms) +70: [----------] 2 tests from BoxDeformationTest (741 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -173336,7 +173455,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -89328133 +70: Setting the LD random seed to -1612451981 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173379,12 +173498,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.756 0.189 399.8 +70: Time: 1.008 0.252 399.8 70: (ns/day) (hour/ns) -70: Performance: 10.057 2.386 +70: Performance: 7.540 3.183 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (593 ms) -70: [----------] 1 test from PositionRestraintCommTest (594 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (653 ms) +70: [----------] 1 test from PositionRestraintCommTest (653 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -173422,7 +173541,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 805300607 +70: Setting the LD random seed to -816463913 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -173444,10 +173563,17 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 11 % of the run time was spent in domain decomposition, +70: 2 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 7 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.178 0.045 399.4 +70: Time: 0.656 0.164 399.8 70: (ns/day) (hour/ns) -70: Performance: 9.697 2.475 +70: Performance: 2.633 9.115 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -173482,7 +173608,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -90327074 +70: Setting the LD random seed to 2080196175 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -173504,10 +173630,14 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 4 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.115 0.029 399.1 +70: Time: 0.281 0.074 377.2 70: (ns/day) (hour/ns) -70: Performance: 14.973 1.603 +70: Performance: 5.801 4.137 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -173515,7 +173645,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (504 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (610 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -173551,7 +173681,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -27525505 +70: Setting the LD random seed to 1794895355 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -173573,17 +173703,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 18 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 10 % of the run time was spent in domain decomposition, +70: 3 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 6 % of the run time was spent communicating energies, +70: NOTE: 5 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.284 0.071 399.6 +70: Time: 0.323 0.081 399.7 70: (ns/day) (hour/ns) -70: Performance: 6.068 3.955 +70: Performance: 5.344 4.491 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -173620,7 +173750,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 2097019071 +70: Setting the LD random seed to -1074608171 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -173642,25 +173772,22 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 18 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 13 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.236 0.059 399.5 +70: Time: 0.287 0.072 399.7 70: (ns/day) (hour/ns) -70: Performance: 7.308 3.284 +70: Performance: 6.018 3.988 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (205 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (710 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (328 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (939 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -173691,7 +173818,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -621305865 +70: Setting the LD random seed to -144966485 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173708,16 +173835,13 @@ 70: Writing final coordinates. 70: 70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 7 % of the run time was spent in pair search, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 13 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.145 0.036 399.2 +70: Time: 0.221 0.055 399.5 70: (ns/day) (hour/ns) -70: Performance: 11.877 2.021 +70: Performance: 7.824 3.068 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -173747,7 +173871,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -478912515 +70: Setting the LD random seed to -470286473 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173763,25 +173887,25 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 7 % of the run time was spent in pair search, +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 8 % of the run time was spent communicating energies, +70: NOTE: 11 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.146 0.037 399.2 +70: Time: 0.218 0.055 399.5 70: (ns/day) (hour/ns) -70: Performance: 11.822 2.030 +70: Performance: 7.926 3.028 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (113 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (113 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (424 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (425 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -173862,31 +173986,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 30.4%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 13.3%. +70: Average load imbalance: 18.4%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 8.6%. 70: -70: NOTE: 13.3 % of the available CPU time was lost due to load imbalance +70: NOTE: 8.6 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 7 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in domain decomposition, +70: 10 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 6 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.263 0.066 398.5 +70: Time: 0.373 0.093 399.3 70: (ns/day) (hour/ns) -70: Performance: 11.793 2.035 +70: Performance: 8.326 2.882 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (90 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (122 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -173964,31 +174085,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 22.4%. -70: The balanceable part of the MD step is 34%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.6%. +70: Average load imbalance: 9.9%. +70: The balanceable part of the MD step is 54%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.3%. 70: -70: NOTE: 7.6 % of the available CPU time was lost due to load imbalance +70: NOTE: 5.3 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 25 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.002 384.9 +70: Time: 0.298 0.075 399.4 70: (ns/day) (hour/ns) -70: Performance: 504.601 0.048 +70: Performance: 10.435 2.300 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (22 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (193 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -174067,31 +174185,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 21.8%. -70: The balanceable part of the MD step is 36%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.8%. +70: Average load imbalance: 28.3%. +70: The balanceable part of the MD step is 33%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 9.2%. 70: -70: NOTE: 7.8 % of the available CPU time was lost due to load imbalance +70: NOTE: 9.2 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 2 % of the run time was spent in pair search, +70: NOTE: 29 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 34 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.002 391.8 +70: Time: 0.342 0.087 394.3 70: (ns/day) (hour/ns) -70: Performance: 316.067 0.076 +70: Performance: 8.973 2.675 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (16 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (225 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -174170,31 +174285,22 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 18.4%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.9%. +70: Average load imbalance: 9.2%. +70: The balanceable part of the MD step is 53%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.9%. 70: -70: NOTE: 7.9 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 15 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 20 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 22 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 381.8 +70: Time: 0.383 0.096 399.7 70: (ns/day) (hour/ns) -70: Performance: 658.089 0.036 +70: Performance: 8.124 2.954 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (327 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -174272,27 +174378,22 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 18.9%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 8.0%. +70: Average load imbalance: 8.2%. +70: The balanceable part of the MD step is 53%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.3%. 70: -70: NOTE: 8.0 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 41 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options +70: NOTE: 17 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.004 391.9 +70: Time: 0.435 0.110 397.4 70: (ns/day) (hour/ns) -70: Performance: 193.039 0.124 +70: Performance: 7.099 3.381 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (269 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (156 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -174367,13 +174468,16 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 35 % of the run time was spent communicating energies, +70: you might want to increase some nst* mdp options +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.025 267.4 +70: Time: 0.009 0.002 392.0 70: (ns/day) (hour/ns) -70: Performance: 31.656 0.758 +70: Performance: 351.795 0.068 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (47 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (301 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -174444,16 +174548,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 7 % of the run time was spent communicating energies, +70: NOTE: 24 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.299 0.075 398.0 +70: Time: 0.004 0.001 386.2 70: (ns/day) (hour/ns) -70: Performance: 10.351 2.319 +70: Performance: 736.062 0.033 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (107 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (36 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -174524,16 +174628,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 25 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options +70: NOTE: 17 % of the run time was spent in domain decomposition, +70: 4 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 387.0 +70: Time: 0.438 0.110 399.7 70: (ns/day) (hour/ns) -70: Performance: 662.568 0.036 +70: Performance: 7.093 3.384 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (183 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -174602,16 +174707,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 26 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 8 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 387.3 +70: Time: 0.247 0.062 399.7 70: (ns/day) (hour/ns) -70: Performance: 663.309 0.036 +70: Performance: 12.588 1.907 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (289 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (376 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -174680,16 +174786,20 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 35 % of the run time was spent communicating energies, +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 4 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 7 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.009 0.002 391.2 +70: Time: 0.231 0.058 396.9 70: (ns/day) (hour/ns) -70: Performance: 342.198 0.070 +70: Performance: 13.386 1.793 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (38 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (115 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -174759,20 +174869,17 @@ 70: Writing final coordinates. 70: 70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, +70: 8 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 24 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 386.8 +70: Time: 0.253 0.063 399.6 70: (ns/day) (hour/ns) -70: Performance: 700.041 0.034 +70: Performance: 12.275 1.955 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (961 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (119 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (2159 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -174818,7 +174925,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1008746501 +70: Setting gen_seed to 1023113787 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -174829,24 +174936,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 36.1%. -70: The balanceable part of the MD step is 1%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.5%. +70: Average load imbalance: 9.3%. +70: The balanceable part of the MD step is 50%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.7%. 70: 70: -70: NOTE: 67 % of the run time was spent in domain decomposition, -70: 19 % of the run time was spent in pair search, +70: NOTE: 28 % of the run time was spent in domain decomposition, +70: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 5 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.053 0.013 398.3 +70: Time: 0.318 0.080 399.6 70: (ns/day) (hour/ns) -70: Performance: 117.865 0.204 +70: Performance: 19.539 1.228 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (21 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (114 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -174889,7 +174993,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2036318162 +70: Setting gen_seed to -428179673 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -174900,24 +175004,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.7%. -70: The balanceable part of the MD step is 30%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.2%. +70: Average load imbalance: 39.3%. +70: The balanceable part of the MD step is 43%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 16.8%. 70: +70: NOTE: 16.8 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 8 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 31 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 383.8 +70: Time: 0.237 0.059 399.6 70: (ns/day) (hour/ns) -70: Performance: 1138.491 0.021 +70: Performance: 26.266 0.914 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (90 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -174961,7 +175068,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -75759681 +70: Setting gen_seed to -33301 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -174972,24 +175079,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.0%. -70: The balanceable part of the MD step is 34%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.0%. +70: Average load imbalance: 11.2%. +70: The balanceable part of the MD step is 48%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.4%. 70: +70: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 16 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, +70: NOTE: 18 % of the run time was spent in domain decomposition, +70: 11 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 31 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.001 384.9 +70: Time: 0.351 0.088 399.7 70: (ns/day) (hour/ns) -70: Performance: 1076.311 0.022 +70: Performance: 17.687 1.357 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (110 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -175032,7 +175142,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -537470214 +70: Setting gen_seed to 2013260927 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175043,32 +175153,35 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 1.0%. -70: The balanceable part of the MD step is 35%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.3%. +70: Average load imbalance: 24.2%. +70: The balanceable part of the MD step is 44%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.6%. 70: +70: NOTE: 10.6 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, +70: NOTE: 19 % of the run time was spent in domain decomposition, +70: 6 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 34 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.007 0.002 383.9 +70: Time: 0.331 0.083 399.7 70: (ns/day) (hour/ns) -70: Performance: 862.429 0.028 +70: Performance: 18.779 1.278 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (10 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (55 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (105 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (421 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (4331 ms total) +70: [==========] 29 tests from 8 test suites ran. (6718 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 4.35 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 6.74 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -175110,7 +175223,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -140690545 +71: Setting the LD random seed to 1912536287 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175145,11 +175258,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.546 0.273 200.0 +71: Time: 0.013 0.006 198.7 71: (ns/day) (hour/ns) -71: Performance: 127.267 0.189 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (313 ms) -71: [----------] 1 test from DispersionCorrectionTest (315 ms total) +71: Performance: 5468.055 0.004 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (32 ms) +71: [----------] 1 test from DispersionCorrectionTest (32 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -175178,7 +175291,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -1476395083 +71: Setting the LD random seed to -1141122129 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175207,11 +175320,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.006 0.003 196.3 +71: Time: 0.111 0.056 199.8 71: (ns/day) (hour/ns) -71: Performance: 667.493 0.036 -71: [ OK ] OriresTest.OriresCanRun (306 ms) -71: [----------] 1 test from OriresTest (306 ms total) +71: Performance: 34.091 0.704 +71: [ OK ] OriresTest.OriresCanRun (378 ms) +71: [----------] 1 test from OriresTest (378 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -175243,7 +175356,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -192696393 +71: Setting the LD random seed to 1899256795 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -175264,13 +175377,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.012 199.1 +71: Time: 0.427 0.214 200.0 71: (ns/day) (hour/ns) -71: Performance: 385.871 0.062 +71: Performance: 21.223 1.131 71: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (25 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (240 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -175314,7 +175427,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -53176834 +71: Setting the LD random seed to -553779265 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -175332,19 +175445,23 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 13 % of the run time was spent in domain decomposition, +71: 6 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.008 0.004 197.7 +71: Time: 0.086 0.043 199.8 71: (ns/day) (hour/ns) -71: Performance: 1148.597 0.021 +71: Performance: 104.818 0.229 71: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (12 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (38 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (64 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (305 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (683 ms total) +71: [==========] 5 tests from 3 test suites ran. (743 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 0.70 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 0.76 sec test 72 Start 72: Minimize1RankTests @@ -175415,7 +175532,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (342 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (343 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -175480,7 +175597,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (330 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (362 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -175545,7 +175662,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (60 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (98 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -175617,7 +175734,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (59 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (98 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -175698,7 +175815,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (90 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -175786,8 +175903,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (815 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (115 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1110 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -175839,7 +175956,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (12 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -175892,7 +176009,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (16 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -175955,7 +176072,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (13 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176018,7 +176135,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (66 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (87 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176084,7 +176201,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (62 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (92 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176165,13 +176282,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (63 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (206 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (70 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (293 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (1037 ms total) +72: [==========] 12 tests from 2 test suites ran. (1421 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 1.05 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 1.43 sec test 73 Start 73: Minimize2RankTests @@ -176242,7 +176359,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (338 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (369 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176307,7 +176424,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (325 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (434 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176372,7 +176489,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (66 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (107 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176444,7 +176561,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (62 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (139 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176525,7 +176642,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (16 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (160 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176613,8 +176730,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (198 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1008 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (560 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1774 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -176666,7 +176783,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (9 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (28 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176719,7 +176836,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (34 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (95 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176817,7 +176934,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (67 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (125 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176883,7 +177000,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (65 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (73 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176928,13 +177045,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (56 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (236 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (62 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (388 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (1259 ms total) +73: [==========] 12 tests from 2 test suites ran. (2178 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 1.28 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 2.19 sec test 74 Start 74: MdrunNonIntegratorTests @@ -176955,9 +177072,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 0.277 0.2772 3.8226 2.2718 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (29 ms) -74: [----------] 1 test from NonbondedBenchTest (29 ms total) +74: Ewald all geom. 4xM 0.337 0.3371 3.1433 1.8681 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (31 ms) +74: [----------] 1 test from NonbondedBenchTest (31 ms total) 74: 74: [----------] 5 tests from NormalModesWorks/NormalModesTest 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -177112,7 +177229,7 @@ 74: Full matrix storage format, nrow=768, ncols=768 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (793 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (1242 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -177184,7 +177301,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (349 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (402 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -177261,7 +177378,7 @@ 74: Full matrix storage format, nrow=9, ncols=9 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (338 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (290 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -177329,8 +177446,8 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (9 ms) -74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1508 ms total) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (6 ms) +74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1960 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -177383,9 +177500,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 194.1 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1054.535 0.023 +74: Performance: 1425.733 0.017 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -177401,18 +177518,18 @@ 74: trr version: GMX_trn_file (double precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.9 +74: Time: 0.001 0.000 193.0 74: (ns/day) (hour/ns) -74: Performance: 2877.438 0.008 +74: Performance: 3103.574 0.008 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (8 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (7 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -177463,9 +177580,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.4 +74: Time: 0.002 0.001 195.7 74: (ns/day) (hour/ns) -74: Performance: 1252.662 0.019 +74: Performance: 1281.588 0.019 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -177480,18 +177597,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.0 +74: Time: 0.001 0.001 191.9 74: (ns/day) (hour/ns) -74: Performance: 3109.840 0.008 +74: Performance: 2230.483 0.011 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (9 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (14 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -177536,9 +177653,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.007 0.003 196.7 +74: Time: 0.001 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 437.170 0.055 +74: Performance: 2063.159 0.012 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 74: @@ -177554,18 +177671,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.000 191.7 74: (ns/day) (hour/ns) -74: Performance: 4199.450 0.006 +74: Performance: 4311.122 0.006 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (10 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (7 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -177612,9 +177729,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.8 +74: Time: 0.002 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 1657.410 0.014 +74: Performance: 1736.357 0.014 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 74: @@ -177630,13 +177747,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.9 +74: Time: 0.001 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 3002.239 0.008 +74: Performance: 2537.312 0.009 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -177701,9 +177818,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.7 +74: Time: 0.013 0.006 198.5 74: (ns/day) (hour/ns) -74: Performance: 1482.337 0.016 +74: Performance: 230.010 0.104 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -177718,18 +177835,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 39 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.2 +74: Time: 0.001 0.001 194.6 74: (ns/day) (hour/ns) -74: Performance: 2870.733 0.008 +74: Performance: 1984.727 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (337 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (292 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -177789,9 +177906,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 195.2 +74: Time: 0.019 0.010 199.2 74: (ns/day) (hour/ns) -74: Performance: 1069.919 0.022 +74: Performance: 153.815 0.156 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -177810,14 +177927,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.0 +74: Time: 0.001 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 2800.270 0.009 +74: Performance: 2806.649 0.009 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (343 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (331 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -177871,9 +177988,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.5 +74: Time: 0.004 0.002 195.4 74: (ns/day) (hour/ns) -74: Performance: 185.677 0.129 +74: Performance: 669.048 0.036 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 74: @@ -177889,18 +178006,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.2 +74: Time: 0.001 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 2432.133 0.010 +74: Performance: 2852.127 0.008 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (341 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (330 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -177956,9 +178073,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.0 +74: Time: 0.015 0.007 198.9 74: (ns/day) (hour/ns) -74: Performance: 1446.149 0.017 +74: Performance: 198.908 0.121 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 74: @@ -177974,18 +178091,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.9 +74: Time: 0.001 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 2700.830 0.009 +74: Performance: 2735.610 0.009 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (336 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (325 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -178070,9 +178187,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 192.6 +74: Time: 0.005 0.002 195.1 74: (ns/day) (hour/ns) -74: Performance: 839.432 0.029 +74: Performance: 618.906 0.039 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -178093,14 +178210,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.4 +74: Time: 0.001 0.001 194.2 74: (ns/day) (hour/ns) -74: Performance: 1819.431 0.013 +74: Performance: 1931.221 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (18 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (17 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -178185,9 +178302,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.2 +74: Time: 0.004 0.002 195.0 74: (ns/day) (hour/ns) -74: Performance: 187.326 0.128 +74: Performance: 797.798 0.030 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -178208,14 +178325,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.7 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1822.122 0.013 +74: Performance: 1868.545 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (24 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (27 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -178293,9 +178410,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.5 +74: Time: 0.003 0.002 194.8 74: (ns/day) (hour/ns) -74: Performance: 960.192 0.025 +74: Performance: 873.719 0.027 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 74: @@ -178313,13 +178430,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.5 +74: Time: 0.002 0.001 194.3 74: (ns/day) (hour/ns) -74: Performance: 2065.234 0.012 +74: Performance: 1796.091 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -178404,9 +178521,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.5 +74: Time: 0.011 0.005 197.8 74: (ns/day) (hour/ns) -74: Performance: 739.656 0.032 +74: Performance: 271.667 0.088 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 74: @@ -178424,19 +178541,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.6 +74: Time: 0.002 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 1701.821 0.014 +74: Performance: 1814.074 0.013 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (43 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1558 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (45 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1484 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -178505,9 +178622,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.6 +74: Time: 0.003 0.002 193.5 74: (ns/day) (hour/ns) -74: Performance: 855.282 0.028 +74: Performance: 892.969 0.027 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178522,18 +178639,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.3 +74: Time: 0.002 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 1473.826 0.016 +74: Performance: 1676.352 0.014 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -178600,9 +178717,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.4 +74: Time: 0.003 0.002 194.2 74: (ns/day) (hour/ns) -74: Performance: 889.103 0.027 +74: Performance: 869.649 0.028 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178621,14 +178738,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.2 +74: Time: 0.002 0.001 193.0 74: (ns/day) (hour/ns) -74: Performance: 1599.739 0.015 +74: Performance: 1603.069 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -178695,9 +178812,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.1 +74: Time: 0.003 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 882.101 0.027 +74: Performance: 981.455 0.024 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178712,18 +178829,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.3 +74: Time: 0.002 0.001 194.7 74: (ns/day) (hour/ns) -74: Performance: 1564.397 0.015 +74: Performance: 1177.709 0.020 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -178790,9 +178907,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.1 +74: Time: 0.003 0.002 193.8 74: (ns/day) (hour/ns) -74: Performance: 857.186 0.028 +74: Performance: 861.501 0.028 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178811,14 +178928,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.1 +74: Time: 0.002 0.001 192.7 74: (ns/day) (hour/ns) -74: Performance: 1591.885 0.015 +74: Performance: 1652.963 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -178885,9 +179002,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.4 +74: Time: 0.009 0.005 196.8 74: (ns/day) (hour/ns) -74: Performance: 862.949 0.028 +74: Performance: 312.530 0.077 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178902,18 +179019,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.3 +74: Time: 0.002 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 1506.626 0.016 +74: Performance: 1576.406 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (20 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -178980,9 +179097,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.5 +74: Time: 0.003 0.002 194.1 74: (ns/day) (hour/ns) -74: Performance: 894.395 0.027 +74: Performance: 853.150 0.028 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178997,13 +179114,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 11 % of the run time was spent in pair search, +74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 194.0 +74: Time: 0.002 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 1046.474 0.023 +74: Performance: 1586.147 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179075,9 +179192,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.8 +74: Time: 0.003 0.002 193.3 74: (ns/day) (hour/ns) -74: Performance: 877.577 0.027 +74: Performance: 948.513 0.025 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179092,18 +179209,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 190.6 +74: Time: 0.001 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 1498.199 0.016 +74: Performance: 1939.123 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -179170,9 +179287,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.5 +74: Time: 0.003 0.002 193.7 74: (ns/day) (hour/ns) -74: Performance: 838.404 0.029 +74: Performance: 884.127 0.027 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179187,18 +179304,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.5 +74: Time: 0.008 0.004 197.5 74: (ns/day) (hour/ns) -74: Performance: 1281.588 0.019 +74: Performance: 341.989 0.070 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (34 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -179265,9 +179379,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.1 +74: Time: 0.003 0.002 193.6 74: (ns/day) (hour/ns) -74: Performance: 981.768 0.024 +74: Performance: 917.848 0.026 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179286,14 +179400,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.9 +74: Time: 0.002 0.001 192.2 74: (ns/day) (hour/ns) -74: Performance: 1594.357 0.015 +74: Performance: 1609.351 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -179360,9 +179474,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.8 +74: Time: 0.003 0.002 194.0 74: (ns/day) (hour/ns) -74: Performance: 858.859 0.028 +74: Performance: 841.381 0.029 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179377,18 +179491,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.0 +74: Time: 0.008 0.004 197.4 74: (ns/day) (hour/ns) -74: Performance: 1508.471 0.016 +74: Performance: 344.706 0.070 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (21 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -179455,9 +179566,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 193.3 +74: Time: 0.003 0.002 193.9 74: (ns/day) (hour/ns) -74: Performance: 827.258 0.029 +74: Performance: 890.517 0.027 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179472,18 +179583,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.1 +74: Time: 0.002 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 1420.146 0.017 +74: Performance: 1552.178 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -179550,9 +179661,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 196.8 +74: Time: 0.004 0.002 196.7 74: (ns/day) (hour/ns) -74: Performance: 626.013 0.038 +74: Performance: 671.381 0.036 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179567,13 +179678,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.1 +74: Time: 0.002 0.001 192.3 74: (ns/day) (hour/ns) -74: Performance: 1455.717 0.016 +74: Performance: 1611.877 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179645,9 +179756,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 196.8 +74: Time: 0.005 0.002 197.0 74: (ns/day) (hour/ns) -74: Performance: 598.639 0.040 +74: Performance: 636.754 0.038 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179662,18 +179773,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.2 +74: Time: 0.001 0.001 191.7 74: (ns/day) (hour/ns) -74: Performance: 1994.365 0.012 +74: Performance: 2006.708 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -179740,9 +179851,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 196.8 +74: Time: 0.004 0.002 196.6 74: (ns/day) (hour/ns) -74: Performance: 617.665 0.039 +74: Performance: 684.206 0.035 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179761,14 +179872,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.8 +74: Time: 0.002 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 1544.008 0.016 +74: Performance: 1480.912 0.016 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -179835,9 +179946,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 196.8 +74: Time: 0.004 0.002 196.9 74: (ns/day) (hour/ns) -74: Performance: 619.778 0.039 +74: Performance: 667.887 0.036 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179856,14 +179967,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.4 +74: Time: 0.002 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 1524.522 0.016 +74: Performance: 1621.209 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -179930,9 +180041,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.7 +74: Time: 0.004 0.002 196.9 74: (ns/day) (hour/ns) -74: Performance: 658.253 0.036 +74: Performance: 718.018 0.033 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179947,18 +180058,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.1 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1584.107 0.015 +74: Performance: 1369.325 0.018 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -180025,9 +180136,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.8 +74: Time: 0.004 0.002 196.9 74: (ns/day) (hour/ns) -74: Performance: 650.813 0.037 +74: Performance: 650.607 0.037 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180046,9 +180157,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.7 +74: Time: 0.002 0.001 192.7 74: (ns/day) (hour/ns) -74: Performance: 1559.644 0.015 +74: Performance: 1610.613 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -180120,9 +180231,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.6 +74: Time: 0.013 0.007 198.9 74: (ns/day) (hour/ns) -74: Performance: 654.686 0.037 +74: Performance: 218.546 0.110 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180141,14 +180252,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.1 +74: Time: 0.002 0.001 192.7 74: (ns/day) (hour/ns) -74: Performance: 1634.543 0.015 +74: Performance: 1569.978 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (22 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -180215,9 +180326,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.6 +74: Time: 0.009 0.004 198.3 74: (ns/day) (hour/ns) -74: Performance: 668.395 0.036 +74: Performance: 336.773 0.071 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180232,18 +180343,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 191.8 +74: Time: 0.002 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 1971.390 0.012 +74: Performance: 1559.249 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (17 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -180312,7 +180423,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 196.8 74: (ns/day) (hour/ns) -74: Performance: 650.469 0.037 +74: Performance: 709.501 0.034 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180327,18 +180438,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.2 +74: Time: 0.002 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 1478.779 0.016 +74: Performance: 1634.543 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -180405,9 +180516,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.004 198.0 +74: Time: 0.004 0.002 196.6 74: (ns/day) (hour/ns) -74: Performance: 337.511 0.071 +74: Performance: 665.866 0.036 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180422,18 +180533,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.7 +74: Time: 0.002 0.001 189.7 74: (ns/day) (hour/ns) -74: Performance: 1465.412 0.016 +74: Performance: 1527.168 0.016 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (17 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -180500,9 +180611,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.6 +74: Time: 0.018 0.009 199.2 74: (ns/day) (hour/ns) -74: Performance: 656.570 0.037 +74: Performance: 159.667 0.150 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180517,18 +180628,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.1 +74: Time: 0.001 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1588.191 0.015 +74: Performance: 2057.647 0.012 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -180590,9 +180701,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.1 +74: Time: 0.003 0.002 194.0 74: (ns/day) (hour/ns) -74: Performance: 823.059 0.029 +74: Performance: 840.234 0.029 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -180608,18 +180719,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.8 +74: Time: 0.002 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1515.521 0.016 +74: Performance: 1416.880 0.017 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -180681,9 +180792,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 194.3 +74: Time: 0.004 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 791.342 0.030 +74: Performance: 801.013 0.030 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -180699,13 +180810,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.2 +74: Time: 0.002 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1749.175 0.014 +74: Performance: 1472.065 0.016 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -180772,9 +180883,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.4 +74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 817.055 0.029 +74: Performance: 869.649 0.028 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -180790,18 +180901,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.9 +74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1524.145 0.016 +74: Performance: 1379.752 0.017 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -180863,9 +180974,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 194.4 +74: Time: 0.003 0.002 194.4 74: (ns/day) (hour/ns) -74: Performance: 801.952 0.030 +74: Performance: 838.176 0.029 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -180881,15 +180992,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 15 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.024 0.012 198.7 +74: Time: 0.002 0.001 192.2 74: (ns/day) (hour/ns) -74: Performance: 120.527 0.199 +74: Performance: 1530.582 0.016 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (38 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -180951,9 +181065,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 194.0 +74: Time: 0.004 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 806.572 0.030 +74: Performance: 791.342 0.030 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -180969,13 +181083,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.7 +74: Time: 0.002 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 1518.135 0.016 +74: Performance: 1585.330 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -181042,9 +181156,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 194.1 +74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 791.443 0.030 +74: Performance: 853.504 0.028 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181064,14 +181178,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.7 +74: Time: 0.002 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 1509.210 0.016 +74: Performance: 1591.885 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -181133,9 +181247,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 194.1 +74: Time: 0.009 0.004 197.3 74: (ns/day) (hour/ns) -74: Performance: 806.044 0.030 +74: Performance: 340.402 0.071 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181155,14 +181269,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.2 +74: Time: 0.002 0.001 191.9 74: (ns/day) (hour/ns) -74: Performance: 1542.462 0.016 +74: Performance: 1538.610 0.016 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -181224,9 +181338,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.5 +74: Time: 0.004 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 821.084 0.029 +74: Performance: 804.780 0.030 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181242,18 +181356,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.5 +74: Time: 0.002 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 1471.011 0.016 +74: Performance: 1457.784 0.016 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -181315,9 +181429,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 193.9 +74: Time: 0.003 0.002 194.4 74: (ns/day) (hour/ns) -74: Performance: 786.794 0.031 +74: Performance: 912.410 0.026 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181333,18 +181447,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 51 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.7 +74: Time: 0.002 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 46.156 0.520 +74: Performance: 1589.011 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (61 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (25 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -181406,9 +181520,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.179 0.089 199.8 +74: Time: 0.003 0.002 194.6 74: (ns/day) (hour/ns) -74: Performance: 16.414 1.462 +74: Performance: 819.882 0.029 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181428,14 +181542,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.8 +74: Time: 0.002 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 1543.622 0.016 +74: Performance: 1518.884 0.016 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (119 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (27 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -181497,9 +181611,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.0 +74: Time: 0.003 0.002 194.3 74: (ns/day) (hour/ns) -74: Performance: 911.330 0.026 +74: Performance: 826.814 0.029 74: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181519,15 +181633,15 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 191.7 +74: Time: 0.002 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1505.521 0.016 +74: Performance: 1609.351 0.015 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (25 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (859 ms total) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (736 ms total) 74: 74: [----------] 2 tests from Angles1/SimpleMdrunTest 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -181586,9 +181700,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 185.9 +74: Time: 0.003 0.002 195.3 74: (ns/day) (hour/ns) -74: Performance: 2929.431 0.008 +74: Performance: 2874.305 0.008 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (7 ms) @@ -181648,18 +181762,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 196.8 +74: Time: 0.003 0.002 196.6 74: (ns/day) (hour/ns) -74: Performance: 2641.009 0.009 +74: Performance: 2754.364 0.009 74: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (7 ms) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (9 ms) 74: [----------] 2 tests from Angles1/SimpleMdrunTest (16 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 53 tests from 5 test suites ran. (4001 ms total) +74: [==========] 53 tests from 5 test suites ran. (4259 ms total) 74: [ PASSED ] 53 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 4.02 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 4.27 sec test 75 Start 75: MdrunTpiTests @@ -181696,7 +181810,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (355 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (333 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -181724,7 +181838,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (329 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (297 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -181752,13 +181866,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (339 ms) -75: [----------] 3 tests from Simple/TpiTest (1024 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (309 ms) +75: [----------] 3 tests from Simple/TpiTest (940 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (1033 ms total) +75: [==========] 3 tests from 1 test suite ran. (948 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 1.05 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.96 sec test 76 Start 76: MdrunMpiTests @@ -181805,16 +181919,12 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 66 % of the run time was spent in domain decomposition, -76: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.087 0.022 399.4 +76: Time: 0.005 0.001 390.1 76: (ns/day) (hour/ns) -76: Performance: 3.973 6.041 +76: Performance: 66.954 0.358 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -950013001 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -37888045 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -181825,7 +181935,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (217 ms) +76: [ OK ] MimicTest.OneQuantumMol (8 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -181863,19 +181973,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 39 % of the run time was spent in domain decomposition, -76: 14 % of the run time was spent in pair search, +76: NOTE: 52 % of the run time was spent in domain decomposition, +76: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: -76: NOTE: 11 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.073 0.018 399.2 +76: Time: 0.057 0.014 399.2 76: (ns/day) (hour/ns) -76: Performance: 4.726 5.078 +76: Performance: 6.082 3.946 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1216479493 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2004872446 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -181924,16 +182031,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 62 % of the run time was spent in domain decomposition, -76: 23 % of the run time was spent in pair search, +76: NOTE: 53 % of the run time was spent in domain decomposition, +76: 2 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.077 0.019 399.3 +76: Time: 0.007 0.002 393.9 76: (ns/day) (hour/ns) -76: Performance: 4.482 5.355 +76: Performance: 51.718 0.464 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1888985110 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1632241671 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -181944,7 +182051,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (42 ms) +76: [ OK ] MimicTest.TwoQuantumMol (30 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -181982,16 +182089,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 47 % of the run time was spent in domain decomposition, -76: 33 % of the run time was spent in pair search, +76: NOTE: 38 % of the run time was spent in domain decomposition, +76: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.061 0.015 399.3 +76: Time: 0.063 0.016 399.4 76: (ns/day) (hour/ns) -76: Performance: 5.643 4.253 +76: Performance: 5.455 4.400 76: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -33579021 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 501992870 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -182010,8 +182117,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (156 ms) -76: [----------] 4 tests from MimicTest (450 ms total) +76: [ OK ] MimicTest.BondCuts (106 ms) +76: [----------] 4 tests from MimicTest (180 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -182054,7 +182161,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -544519191 +76: Setting the LD random seed to -274737189 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182065,7 +182172,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1077180717 +76: Setting the LD random seed to -10749961 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182084,7 +182191,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1547866161 +76: Setting the LD random seed to -76562508 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182101,7 +182208,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 2130902909 +76: Setting the LD random seed to -234882203 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182144,27 +182251,20 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 45.1%. -76: The balanceable part of the MD step is 43%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 19.4%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 0.4%. +76: The balanceable part of the MD step is 33%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: -76: NOTE: 19.4 % of the available CPU time was lost due to load imbalance -76: in the domain decomposition. -76: You can consider manually changing the decomposition (option -dd); -76: e.g. by using fewer domains along the box dimension in which there is -76: considerable inhomogeneity in the simulated system. 76: -76: NOTE: 16 % of the run time was spent in domain decomposition, -76: 6 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) +76: NOTE: 18 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.509 0.128 398.9 +76: Time: 0.085 0.023 362.8 76: (ns/day) (hour/ns) -76: Performance: 14.228 1.687 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (145 ms) +76: Performance: 77.351 0.310 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (32 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -182195,14 +182295,11 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 5 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.415 0.104 399.0 +76: Time: 0.122 0.031 398.5 76: (ns/day) (hour/ns) -76: Performance: 17.461 1.374 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (121 ms) +76: Performance: 59.227 0.405 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (42 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -182234,17 +182331,22 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 9.0%. -76: The balanceable part of the MD step is 3%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 18.9%. +76: The balanceable part of the MD step is 19%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 3.7%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: 76: +76: NOTE: 10 % of the run time was spent in domain decomposition, +76: 4 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.070 0.018 399.3 +76: Time: 0.493 0.123 399.9 76: (ns/day) (hour/ns) -76: Performance: 103.106 0.233 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (29 ms) +76: Performance: 14.710 1.632 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (173 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -182262,10 +182364,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.050 0.012 398.0 +76: Time: 0.138 0.035 391.5 76: (ns/day) (hour/ns) -76: Performance: 145.749 0.165 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (18 ms) +76: Performance: 51.601 0.465 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (48 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -182289,11 +182391,18 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 14 % of the run time was spent in domain decomposition, +76: 3 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: +76: NOTE: 5 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.430 0.108 399.1 +76: Time: 0.286 0.076 375.2 76: (ns/day) (hour/ns) -76: Performance: 16.845 1.425 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (126 ms) +76: Performance: 23.821 1.008 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (114 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -182311,25 +182420,21 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 15 % of the run time was spent in domain decomposition, -76: 5 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.077 0.019 398.8 +76: Time: 0.334 0.084 399.7 76: (ns/day) (hour/ns) -76: Performance: 93.737 0.256 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (44 ms) +76: Performance: 21.709 1.106 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (95 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (487 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (508 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (967 ms total) +76: [==========] 16 tests from 2 test suites ran. (721 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -182338,7 +182443,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 0.98 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.74 sec test 77 Start 77: MdrunMultiSimTests @@ -182375,7 +182480,7 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (8 ms total) +78: [==========] 1 test from 1 test suite ran. (7 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS @@ -182440,7 +182545,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -823259401 +80: Setting the LD random seed to -241210553 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -182465,7 +182570,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -100442 +80: Setting the LD random seed to -335544634 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -182509,11 +182614,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.433 0.217 200.0 +80: Time: 0.297 0.148 199.9 80: (ns/day) (hour/ns) -80: Performance: 8.377 2.865 +80: Performance: 12.235 1.962 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (240 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (173 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -182531,11 +182636,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.431 0.215 199.9 +80: Time: 0.018 0.009 199.2 80: (ns/day) (hour/ns) -80: Performance: 8.423 2.849 +80: Performance: 201.087 0.119 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (236 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (12 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -182578,11 +182683,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.7 +80: Time: 0.020 0.010 198.8 80: (ns/day) (hour/ns) -80: Performance: 8.635 2.779 +80: Performance: 8.468 2.834 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (40 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (21 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -182686,11 +182791,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 199.3 +80: Time: 0.018 0.009 199.1 80: (ns/day) (hour/ns) -80: Performance: 143.677 0.167 +80: Performance: 203.911 0.118 80: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (17 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (14 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -182709,10 +182814,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (538 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (223 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (553 ms total) +80: [==========] 19 tests from 1 test suite ran. (240 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -182730,7 +182835,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.57 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.25 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -182777,7 +182882,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -837571897 +81: Setting the LD random seed to -277086274 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -182802,7 +182907,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to 2080353766 +81: Setting the LD random seed to -814579722 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -182847,21 +182952,27 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 4.9%. -81: The balanceable part of the MD step is 6%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: DLB was turned on during the run due to measured imbalance. +81: Average load imbalance: 31.2%. +81: The balanceable part of the MD step is 24%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 7.4%. +81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: +81: NOTE: 7.4 % of the available CPU time was lost due to load imbalance +81: in the domain decomposition. +81: You can consider manually changing the decomposition (option -dd); +81: e.g. by using fewer domains along the box dimension in which there is +81: considerable inhomogeneity in the simulated system. 81: -81: NOTE: 5 % of the run time was spent communicating energies, +81: NOTE: 9 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.084 0.021 399.1 +81: Time: 1.020 0.255 399.9 81: (ns/day) (hour/ns) -81: Performance: 85.915 0.279 +81: Performance: 7.111 3.375 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (82 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (285 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -182881,21 +182992,21 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 6.1%. -81: The balanceable part of the MD step is 3%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 6.2%. +81: The balanceable part of the MD step is 5%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: 81: -81: NOTE: 14 % of the run time was spent in domain decomposition, -81: 0 % of the run time was spent in pair search, +81: NOTE: 39 % of the run time was spent in domain decomposition, +81: 1 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.088 0.022 399.1 +81: Time: 0.057 0.014 398.7 81: (ns/day) (hour/ns) -81: Performance: 82.263 0.292 +81: Performance: 126.960 0.189 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (36 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (49 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -182940,12 +183051,16 @@ 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: +81: NOTE: 27 % of the run time was spent in domain decomposition, +81: 8 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.001 373.9 +81: Time: 0.112 0.028 394.1 81: (ns/day) (hour/ns) -81: Performance: 66.585 0.360 +81: Performance: 3.039 7.898 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (14 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (58 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -182983,11 +183098,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.394 0.099 399.7 +81: Time: 0.298 0.075 399.7 81: (ns/day) (hour/ns) -81: Performance: 18.407 1.304 +81: Performance: 24.319 0.987 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (109 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (86 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -183005,11 +183120,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.053 0.013 398.2 +81: Time: 0.108 0.027 399.1 81: (ns/day) (hour/ns) -81: Performance: 135.531 0.177 +81: Performance: 66.890 0.359 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (22 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (36 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183052,11 +183167,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.002 366.4 +81: Time: 0.016 0.004 384.6 81: (ns/day) (hour/ns) -81: Performance: 39.985 0.600 +81: Performance: 21.031 1.141 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (18 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (22 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183093,18 +183208,27 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 7.1%. -81: The balanceable part of the MD step is 3%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: DLB was turned on during the run due to measured imbalance. +81: Average load imbalance: 24.7%. +81: The balanceable part of the MD step is 24%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 6.0%. +81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: +81: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +81: in the domain decomposition. +81: You can consider manually changing the decomposition (option -dd); +81: e.g. by using fewer domains along the box dimension in which there is +81: considerable inhomogeneity in the simulated system. 81: +81: NOTE: 10 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.080 0.020 399.0 +81: Time: 0.778 0.194 399.9 81: (ns/day) (hour/ns) -81: Performance: 90.565 0.265 +81: Performance: 9.330 2.572 81: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (26 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (217 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183125,10 +183249,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (312 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (758 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (326 ms total) +81: [==========] 19 tests from 1 test suite ran. (770 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183143,7 +183267,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 0.34 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 0.79 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -183200,9 +183324,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.002 98.4 +82: Time: 0.002 0.002 98.1 82: (ns/day) (hour/ns) -82: Performance: 740.901 0.032 +82: Performance: 888.462 0.027 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183249,9 +183373,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 96.6 +82: Time: 0.001 0.002 39.1 82: (ns/day) (hour/ns) -82: Performance: 1778.462 0.013 +82: Performance: 962.894 0.025 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183313,9 +183437,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.8 +82: Time: 0.001 0.001 96.1 82: (ns/day) (hour/ns) -82: Performance: 1896.735 0.013 +82: Performance: 2251.679 0.011 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183373,9 +183497,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.8 +82: Time: 0.001 0.001 96.2 82: (ns/day) (hour/ns) -82: Performance: 1898.488 0.013 +82: Performance: 2053.531 0.012 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -183433,9 +183557,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.9 +82: Time: 0.001 0.001 96.8 82: (ns/day) (hour/ns) -82: Performance: 2009.982 0.012 +82: Performance: 1650.306 0.015 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -183495,16 +183619,16 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.001 0.001 95.7 82: (ns/day) (hour/ns) -82: Performance: 2212.857 0.011 +82: Performance: 2009.326 0.012 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (33 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (33 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (32 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (32 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (41 ms total) +82: [==========] 1 test from 1 test suite ran. (39 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.06 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.05 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -183566,18 +183690,22 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.4%. -83: The balanceable part of the MD step is 52%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.2%. +83: Average load imbalance: 2.2%. +83: The balanceable part of the MD step is 48%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.1%. 83: 83: -83: NOTE: 38 % of the run time was spent communicating energies, +83: NOTE: 20 % of the run time was spent in domain decomposition, +83: 2 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: +83: NOTE: 32 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.005 0.002 195.9 +83: Time: 0.006 0.003 196.6 83: (ns/day) (hour/ns) -83: Performance: 630.433 0.038 +83: Performance: 497.063 0.048 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183629,18 +183757,22 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.0%. +83: Average load imbalance: 1.7%. 83: The balanceable part of the MD step is 49%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: Part of the total run time spent waiting due to load imbalance: 0.8%. 83: 83: -83: NOTE: 31 % of the run time was spent communicating energies, +83: NOTE: 11 % of the run time was spent in domain decomposition, +83: 4 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: +83: NOTE: 28 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.003 0.001 193.4 +83: Time: 0.002 0.001 192.7 83: (ns/day) (hour/ns) -83: Performance: 1104.346 0.022 +83: Performance: 1454.857 0.016 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183707,18 +183839,22 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.3%. +83: Average load imbalance: 2.0%. 83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.0%. +83: Part of the total run time spent waiting due to load imbalance: 0.9%. 83: 83: -83: NOTE: 33 % of the run time was spent communicating energies, +83: NOTE: 12 % of the run time was spent in domain decomposition, +83: 4 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: +83: NOTE: 29 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 192.6 +83: Time: 0.002 0.001 191.3 83: (ns/day) (hour/ns) -83: Performance: 1287.750 0.019 +83: Performance: 1640.856 0.015 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183781,22 +183917,22 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.2%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: Average load imbalance: 3.3%. +83: The balanceable part of the MD step is 39%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.3%. 83: 83: -83: NOTE: 11 % of the run time was spent in domain decomposition, -83: 3 % of the run time was spent in pair search, +83: NOTE: 15 % of the run time was spent in domain decomposition, +83: 4 % of the run time was spent in pair search, 83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 35 % of the run time was spent communicating energies, +83: NOTE: 30 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 192.5 +83: Time: 0.002 0.001 192.4 83: (ns/day) (hour/ns) -83: Performance: 1161.281 0.021 +83: Performance: 1485.913 0.016 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -183859,22 +183995,22 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.3%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. +83: Average load imbalance: 2.5%. +83: The balanceable part of the MD step is 40%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 1.0%. 83: 83: -83: NOTE: 10 % of the run time was spent in domain decomposition, +83: NOTE: 12 % of the run time was spent in domain decomposition, 83: 3 % of the run time was spent in pair search, 83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 35 % of the run time was spent communicating energies, +83: NOTE: 32 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 192.3 +83: Time: 0.002 0.001 191.4 83: (ns/day) (hour/ns) -83: Performance: 1206.422 0.020 +83: Performance: 1484.123 0.016 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -183937,27 +184073,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.2%. -83: The balanceable part of the MD step is 44%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.4%. +83: Average load imbalance: 3.4%. +83: The balanceable part of the MD step is 43%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.5%. 83: 83: 83: NOTE: 31 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 190.5 +83: Time: 0.001 0.001 190.3 83: (ns/day) (hour/ns) -83: Performance: 1820.506 0.013 +83: Performance: 1880.523 0.013 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (504 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (505 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (135 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (135 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (512 ms total) +83: [==========] 1 test from 1 test suite ran. (143 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.53 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.16 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -184014,9 +184150,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 96.6 +84: Time: 0.002 0.002 98.0 84: (ns/day) (hour/ns) -84: Performance: 804.570 0.030 +84: Performance: 921.969 0.026 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184063,9 +184199,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1342.177 0.018 +84: Performance: 1472.769 0.016 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184122,9 +184258,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.003 0.003 98.6 84: (ns/day) (hour/ns) -84: Performance: 2553.085 0.009 +84: Performance: 521.025 0.046 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184182,9 +184318,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1546.722 0.016 +84: Performance: 1096.191 0.022 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -184242,9 +184378,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 2459.319 0.010 +84: Performance: 1251.644 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -184302,12 +184438,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.002 0.002 97.5 84: (ns/day) (hour/ns) -84: Performance: 1442.424 0.017 +84: Performance: 906.503 0.026 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (36 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (41 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -184363,9 +184499,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1508.471 0.016 +84: Performance: 1110.217 0.022 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184420,9 +184556,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1390.339 0.017 +84: Performance: 1689.222 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184479,9 +184615,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2439.839 0.010 +84: Performance: 1879.949 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184539,9 +184675,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 1357.856 0.018 +84: Performance: 1983.449 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -184599,9 +184735,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2277.484 0.011 +84: Performance: 2013.924 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -184659,12 +184795,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 1238.310 0.019 +84: Performance: 2466.210 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (35 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (32 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -184712,9 +184848,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1784.128 0.013 +84: Performance: 1500.023 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184761,9 +184897,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1239.806 0.019 +84: Performance: 1748.678 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184814,7 +184950,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1463.672 0.016 +84: Performance: 1619.079 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184864,9 +185000,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2230.483 0.011 +84: Performance: 1898.488 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -184916,9 +185052,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 1439.391 0.017 +84: Performance: 2479.112 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -184968,12 +185104,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1591.473 0.015 +84: Performance: 1866.281 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (35 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (33 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -185021,9 +185157,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 1670.443 0.014 +84: Performance: 155.594 0.154 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185070,9 +185206,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1994.365 0.012 +84: Performance: 1614.411 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185121,9 +185257,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2402.728 0.010 +84: Performance: 2017.221 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185173,9 +185309,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 1858.960 0.013 +84: Performance: 2268.260 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -185225,9 +185361,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 1835.695 0.013 +84: Performance: 1987.288 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -185277,12 +185413,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 1931.221 0.012 +84: Performance: 2081.282 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (29 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (41 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -185326,9 +185462,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 1470.660 0.016 +84: Performance: 1609.351 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185371,9 +185507,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1778.462 0.013 +84: Performance: 1673.620 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185426,9 +185562,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 2513.502 0.010 +84: Performance: 151.612 0.158 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185482,9 +185618,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 1866.281 0.013 +84: Performance: 1975.182 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -185540,7 +185676,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2051.480 0.012 +84: Performance: 1948.322 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -185594,12 +185730,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1763.697 0.014 +84: Performance: 1844.489 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (32 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (42 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -185653,7 +185789,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1479.134 0.016 +84: Performance: 1483.408 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185704,9 +185840,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1708.429 0.014 +84: Performance: 1641.075 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185759,9 +185895,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.1 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 1990.499 0.012 +84: Performance: 2490.135 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185814,10 +185950,13 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 13 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.002 0.002 97.9 84: (ns/day) (hour/ns) -84: Performance: 2451.490 0.010 +84: Performance: 820.647 0.029 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -185871,9 +186010,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 1951.408 0.012 +84: Performance: 1889.753 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -185927,12 +186066,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 1945.860 0.012 +84: Performance: 2340.651 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (33 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (36 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -185978,7 +186117,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1542.848 0.016 +84: Performance: 1819.431 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186021,9 +186160,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1785.679 0.013 +84: Performance: 1658.749 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186068,9 +186207,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 1903.180 0.013 +84: Performance: 2475.128 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186116,9 +186255,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1977.719 0.012 +84: Performance: 1922.182 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -186166,7 +186305,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 1948.322 0.012 +84: Performance: 1922.182 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -186212,12 +186351,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2392.464 0.010 +84: Performance: 1893.237 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (32 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -186261,9 +186400,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1576.406 0.015 +84: Performance: 1571.981 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186306,9 +186445,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1739.298 0.014 +84: Performance: 1638.892 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186353,9 +186492,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 1865.151 0.013 +84: Performance: 2057.647 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186401,9 +186540,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1997.598 0.012 +84: Performance: 1962.598 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -186449,9 +186588,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2015.901 0.012 +84: Performance: 1855.601 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -186497,12 +186636,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 1460.549 0.016 +84: Performance: 1925.186 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (33 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (31 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -186553,7 +186692,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1631.513 0.015 +84: Performance: 1608.510 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186601,9 +186740,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 1822.661 0.013 +84: Performance: 2137.611 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186661,9 +186800,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 2202.572 0.011 +84: Performance: 1468.906 0.016 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186722,9 +186861,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2528.979 0.009 +84: Performance: 2063.159 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -186783,9 +186922,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2090.463 0.011 +84: Performance: 2033.870 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -186844,12 +186983,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 1909.669 0.013 +84: Performance: 1956.365 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (30 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -186908,7 +187047,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1545.558 0.016 +84: Performance: 1551.396 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186964,9 +187103,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 94.5 84: (ns/day) (hour/ns) -84: Performance: 1817.821 0.013 +84: Performance: 1734.890 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187024,9 +187163,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2139.838 0.011 +84: Performance: 2126.543 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187085,9 +187224,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2288.482 0.010 +84: Performance: 1942.792 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -187146,9 +187285,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 2048.751 0.012 +84: Performance: 1196.929 0.020 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -187207,12 +187346,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 1956.987 0.012 +84: Performance: 2413.080 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (32 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (33 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -187261,9 +187400,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1565.987 0.015 +84: Performance: 1465.412 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187311,9 +187450,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.7 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1812.472 0.013 +84: Performance: 1750.666 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187363,9 +187502,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2070.092 0.012 +84: Performance: 1987.930 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187416,9 +187555,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2428.299 0.010 +84: Performance: 2001.492 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -187469,9 +187608,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 1622.917 0.015 +84: Performance: 1950.790 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -187522,12 +187661,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2052.847 0.012 +84: Performance: 1898.488 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (32 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (35 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -187576,9 +187715,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1639.764 0.015 +84: Performance: 1857.839 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187626,9 +187765,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1811.939 0.013 +84: Performance: 1696.666 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187678,9 +187817,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2053.531 0.012 +84: Performance: 1978.989 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187731,9 +187870,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2489.129 0.010 +84: Performance: 2321.249 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -187784,9 +187923,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1902.005 0.013 +84: Performance: 1817.284 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -187837,12 +187976,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 1978.354 0.012 +84: Performance: 1957.608 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (32 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (41 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -187886,9 +188025,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1638.456 0.015 +84: Performance: 1511.061 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187933,7 +188072,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1715.565 0.014 +84: Performance: 1725.173 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187986,9 +188125,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2089.754 0.011 +84: Performance: 2197.073 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188042,9 +188181,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2381.366 0.010 +84: Performance: 1903.768 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -188098,9 +188237,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1871.383 0.013 +84: Performance: 1948.322 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -188154,12 +188293,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2006.708 0.012 +84: Performance: 1836.243 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (32 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (34 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -188211,9 +188350,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1577.617 0.015 +84: Performance: 1540.534 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188264,9 +188403,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1665.926 0.014 +84: Performance: 1458.819 0.016 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188319,9 +188458,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1983.449 0.012 +84: Performance: 1975.816 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188375,9 +188514,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 2320.374 0.010 +84: Performance: 254.644 0.094 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -188433,7 +188572,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1812.472 0.013 +84: Performance: 1900.245 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -188487,12 +188626,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1923.983 0.012 +84: Performance: 1843.937 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (38 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -188536,9 +188675,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1624.629 0.015 +84: Performance: 1717.478 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188581,9 +188720,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1857.839 0.013 +84: Performance: 1731.477 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188628,9 +188767,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1763.192 0.014 +84: Performance: 1970.129 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188676,9 +188815,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2000.842 0.012 +84: Performance: 1847.254 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -188724,9 +188863,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2030.519 0.012 +84: Performance: 1875.942 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -188772,12 +188911,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1944.632 0.012 +84: Performance: 1930.011 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (37 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -188821,9 +188960,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1918.590 0.013 +84: Performance: 1587.782 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188866,9 +189005,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1869.112 0.013 +84: Performance: 1680.467 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188913,9 +189052,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2165.411 0.011 +84: Performance: 2552.027 0.009 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188961,9 +189100,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 1910.854 0.013 +84: Performance: 2339.762 0.010 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189011,7 +189150,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2041.284 0.012 +84: Performance: 2190.044 0.011 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189057,12 +189196,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2015.242 0.012 +84: Performance: 1347.756 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (30 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (31 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -189110,9 +189249,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1306.041 0.018 +84: Performance: 1539.379 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189159,9 +189298,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1461.588 0.016 +84: Performance: 1684.143 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189218,9 +189357,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.002 0.002 98.4 84: (ns/day) (hour/ns) -84: Performance: 2111.962 0.011 +84: Performance: 853.741 0.028 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189278,9 +189417,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.002 0.002 98.4 84: (ns/day) (hour/ns) -84: Performance: 1601.402 0.015 +84: Performance: 796.457 0.030 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -189338,9 +189477,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1592.296 0.015 +84: Performance: 1836.243 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -189398,12 +189537,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1666.827 0.014 +84: Performance: 1872.521 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (37 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -189459,9 +189598,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.002 0.002 98.4 84: (ns/day) (hour/ns) -84: Performance: 1265.789 0.019 +84: Performance: 665.075 0.036 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189516,9 +189655,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1344.814 0.018 +84: Performance: 1531.724 0.016 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189575,9 +189714,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.002 0.002 98.4 84: (ns/day) (hour/ns) -84: Performance: 1932.432 0.012 +84: Performance: 820.319 0.029 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189635,9 +189774,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1536.308 0.016 +84: Performance: 1169.215 0.021 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -189695,9 +189834,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1492.392 0.016 +84: Performance: 1741.757 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -189755,12 +189894,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.002 0.002 98.3 84: (ns/day) (hour/ns) -84: Performance: 1570.378 0.015 +84: Performance: 787.498 0.030 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (33 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (40 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -189808,9 +189947,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.002 0.002 98.2 84: (ns/day) (hour/ns) -84: Performance: 1217.990 0.020 +84: Performance: 864.281 0.028 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189857,9 +189996,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.8 84: (ns/day) (hour/ns) -84: Performance: 1413.953 0.017 +84: Performance: 1179.287 0.020 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189908,9 +190047,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1999.544 0.012 +84: Performance: 1848.363 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189960,9 +190099,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.002 0.002 98.3 84: (ns/day) (hour/ns) -84: Performance: 1452.285 0.017 +84: Performance: 792.563 0.030 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -190012,9 +190151,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.002 0.002 98.3 84: (ns/day) (hour/ns) -84: Performance: 1511.802 0.016 +84: Performance: 785.991 0.031 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -190064,12 +190203,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1516.641 0.016 +84: Performance: 1852.253 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (39 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -190113,9 +190252,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1277.072 0.019 +84: Performance: 1119.091 0.021 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190158,9 +190297,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1484.480 0.016 +84: Performance: 1293.427 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190215,7 +190354,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2048.751 0.012 +84: Performance: 1944.632 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190269,9 +190408,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.003 0.004 98.8 84: (ns/day) (hour/ns) -84: Performance: 1591.885 0.015 +84: Performance: 416.566 0.058 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -190325,9 +190464,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1474.885 0.016 +84: Performance: 1378.826 0.017 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -190383,10 +190522,10 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1588.601 0.015 +84: Performance: 1928.198 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (36 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -190438,9 +190577,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1294.242 0.019 +84: Performance: 1046.830 0.023 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190491,9 +190630,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1404.924 0.017 +84: Performance: 1209.382 0.020 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190546,9 +190685,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.002 97.8 84: (ns/day) (hour/ns) -84: Performance: 1592.708 0.015 +84: Performance: 966.974 0.025 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190604,7 +190743,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1522.638 0.016 +84: Performance: 1281.588 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -190658,9 +190797,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1512.916 0.016 +84: Performance: 1243.058 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -190714,12 +190853,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 97.5 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 667.960 0.036 +84: Performance: 1840.632 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (35 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (41 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -190763,9 +190902,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1271.012 0.019 +84: Performance: 1147.438 0.021 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190808,9 +190947,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1305.764 0.018 +84: Performance: 1138.321 0.021 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190855,9 +190994,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1579.639 0.015 +84: Performance: 1331.157 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190903,9 +191042,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 86.6 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 1466.459 0.016 +84: Performance: 166.422 0.144 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -190951,9 +191090,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1518.510 0.016 +84: Performance: 1867.412 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -190999,12 +191138,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 1465.761 0.016 +84: Performance: 1286.674 0.019 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (33 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (42 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -191048,9 +191187,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1144.666 0.021 +84: Performance: 1056.706 0.023 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191095,7 +191234,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1334.328 0.018 +84: Performance: 1074.960 0.022 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191148,9 +191287,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1225.745 0.020 +84: Performance: 1740.772 0.014 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191204,9 +191343,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1642.825 0.015 +84: Performance: 1633.676 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -191260,9 +191399,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.9 84: (ns/day) (hour/ns) -84: Performance: 1361.457 0.018 +84: Performance: 980.986 0.024 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -191316,12 +191455,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1332.597 0.018 +84: Performance: 1644.579 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (33 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (34 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -191375,9 +191514,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.002 0.002 97.2 84: (ns/day) (hour/ns) -84: Performance: 996.215 0.024 +84: Performance: 859.698 0.028 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191430,9 +191569,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.002 0.002 97.2 84: (ns/day) (hour/ns) -84: Performance: 1019.628 0.024 +84: Performance: 894.785 0.027 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191495,9 +191634,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.020 0.020 99.7 84: (ns/day) (hour/ns) -84: Performance: 1195.303 0.020 +84: Performance: 72.358 0.332 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191561,9 +191700,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.003 0.003 98.1 84: (ns/day) (hour/ns) -84: Performance: 993.324 0.024 +84: Performance: 453.452 0.053 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -191627,9 +191766,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1286.405 0.019 +84: Performance: 1086.908 0.022 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -191693,12 +191832,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1153.453 0.021 +84: Performance: 988.383 0.024 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (35 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (59 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -191742,9 +191881,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1168.993 0.021 +84: Performance: 1336.644 0.018 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191787,9 +191926,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1257.521 0.019 +84: Performance: 1084.612 0.022 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191834,9 +191973,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1370.544 0.018 +84: Performance: 1229.659 0.020 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191882,9 +192021,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1334.907 0.018 +84: Performance: 1098.929 0.022 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -191930,9 +192069,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1292.613 0.019 +84: Performance: 1130.384 0.021 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -191978,18 +192117,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1267.090 0.019 +84: Performance: 1014.256 0.024 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (34 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (822 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (38 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (947 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (830 ms total) +84: [==========] 25 tests from 1 test suite ran. (956 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.84 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.97 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -192051,18 +192190,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 38 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 196.4 +85: Time: 0.004 0.002 196.0 85: (ns/day) (hour/ns) -85: Performance: 575.165 0.042 +85: Performance: 675.504 0.036 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192114,22 +192253,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 27 % of the run time was spent in domain decomposition, 85: 3 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.7 +85: Time: 0.003 0.002 194.5 85: (ns/day) (hour/ns) -85: Performance: 1224.648 0.020 +85: Performance: 962.894 0.025 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192191,18 +192330,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. +85: Average load imbalance: 3.1%. 85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.8 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 1938.818 0.012 +85: Performance: 1389.712 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192265,18 +192408,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 35%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1856.999 0.013 +85: Performance: 1401.090 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -192339,22 +192486,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. -85: The balanceable part of the MD step is 30%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. -85: +85: Average load imbalance: 1.0%. +85: The balanceable part of the MD step is 17%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: -85: NOTE: 17 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: 85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.003 0.001 194.2 85: (ns/day) (hour/ns) -85: Performance: 1598.286 0.015 +85: Performance: 1006.551 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -192417,25 +192560,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 33%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. -85: +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: -85: NOTE: 19 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.001 0.001 189.9 85: (ns/day) (hour/ns) -85: Performance: 1660.314 0.014 +85: Performance: 2009.326 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (50 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (466 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -192496,18 +192635,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 193.7 +85: Time: 0.003 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 932.787 0.026 +85: Performance: 1012.257 0.024 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192567,12 +192706,12 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. +85: Average load imbalance: 1.7%. 85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, +85: NOTE: 11 % of the run time was spent in domain decomposition, 85: 3 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: @@ -192580,9 +192719,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 1383.315 0.017 +85: Performance: 1429.870 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192644,22 +192783,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 12 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, +85: NOTE: 13 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.1 +85: Time: 0.002 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 1558.657 0.015 +85: Performance: 1226.233 0.020 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192722,18 +192861,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.002 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 1370.544 0.018 +85: Performance: 1411.200 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -192797,7 +192936,7 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: @@ -192805,13 +192944,13 @@ 85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.4 +85: Time: 0.002 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1423.427 0.017 +85: Performance: 1437.208 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -192874,25 +193013,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. -85: +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.002 0.001 189.9 85: (ns/day) (hour/ns) -85: Performance: 1432.530 0.017 +85: Performance: 1776.411 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (637 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (161 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -192944,20 +193079,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.4%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.9%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 0.4%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.9 +85: Time: 0.003 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 1269.702 0.019 +85: Performance: 996.860 0.024 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193010,21 +193148,21 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, +85: NOTE: 11 % of the run time was spent in domain decomposition, 85: 3 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.2 +85: Time: 0.003 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 1345.548 0.018 +85: Performance: 1048.969 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193078,18 +193216,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 2.4%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.0 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 1873.375 0.013 +85: Performance: 1499.475 0.016 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193144,22 +193282,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. +85: Average load imbalance: 3.0%. 85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 12 % of the run time was spent in domain decomposition, 85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1422.934 0.017 +85: Performance: 1450.746 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -193214,22 +193352,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 3.0%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, +85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.3 +85: Time: 0.002 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1124.196 0.021 +85: Performance: 1469.082 0.016 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -193284,25 +193422,25 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, +85: 3 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: 85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1451.943 0.017 +85: Performance: 1439.727 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (650 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (50 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -193355,18 +193493,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 1143.710 0.021 +85: Performance: 1506.442 0.016 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193418,22 +193556,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, +85: NOTE: 15 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1365.531 0.018 +85: Performance: 1527.546 0.016 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193487,22 +193625,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 12 % of the run time was spent in domain decomposition, +85: NOTE: 11 % of the run time was spent in domain decomposition, 85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.4 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1537.650 0.016 +85: Performance: 1663.227 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193557,22 +193695,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. -85: +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.001 0.001 181.8 85: (ns/day) (hour/ns) -85: Performance: 1485.554 0.016 +85: Performance: 1810.874 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -193627,22 +193761,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. -85: +85: Average load imbalance: 2.9%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.1 +85: Time: 0.001 0.001 189.6 85: (ns/day) (hour/ns) -85: Performance: 1374.212 0.017 +85: Performance: 1929.406 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -193697,25 +193827,25 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: NOTE: 11 % of the run time was spent in domain decomposition, 85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.002 0.001 189.6 85: (ns/day) (hour/ns) -85: Performance: 1420.310 0.017 +85: Performance: 1698.771 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (223 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (272 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -193761,17 +193891,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 54 % of the run time was spent in domain decomposition, -85: 1 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 14 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 196.3 +85: Time: 0.009 0.005 197.8 85: (ns/day) (hour/ns) -85: Performance: 566.674 0.042 +85: Performance: 318.715 0.075 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193816,13 +193942,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.0 +85: Time: 0.002 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1485.196 0.016 +85: Performance: 1761.428 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193877,13 +194007,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 15 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.4 +85: Time: 0.001 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 1663.676 0.014 +85: Performance: 1906.714 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193939,13 +194073,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.3 +85: Time: 0.001 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 2076.021 0.012 +85: Performance: 1866.564 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -194001,13 +194139,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.9 +85: Time: 0.001 0.001 188.6 85: (ns/day) (hour/ns) -85: Performance: 1448.699 0.017 +85: Performance: 2102.592 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -194063,16 +194201,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.001 0.001 189.1 85: (ns/day) (hour/ns) -85: Performance: 1618.866 0.015 +85: Performance: 2129.851 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (46 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (56 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -194132,7 +194270,7 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 1460.722 0.016 +85: Performance: 1596.422 0.015 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194185,13 +194323,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.9 +85: Time: 0.003 0.002 194.9 85: (ns/day) (hour/ns) -85: Performance: 1540.534 0.016 +85: Performance: 828.315 0.029 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194246,13 +194384,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.6 +85: Time: 0.002 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 1658.526 0.014 +85: Performance: 1777.693 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194312,9 +194450,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.8 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1591.268 0.015 +85: Performance: 1643.921 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -194370,13 +194508,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 37 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.4 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1574.794 0.015 +85: Performance: 1240.180 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -194432,16 +194570,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.4 +85: Time: 0.001 0.001 188.1 85: (ns/day) (hour/ns) -85: Performance: 1642.606 0.015 +85: Performance: 1981.854 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (328 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (108 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -194487,13 +194625,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.9 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1236.695 0.019 +85: Performance: 1536.499 0.016 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194538,13 +194676,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.6 +85: Time: 0.002 0.001 189.9 85: (ns/day) (hour/ns) -85: Performance: 1403.964 0.017 +85: Performance: 1756.156 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194591,13 +194729,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.0 +85: Time: 0.009 0.005 198.1 85: (ns/day) (hour/ns) -85: Performance: 1693.634 0.014 +85: Performance: 306.703 0.078 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194649,9 +194787,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.001 0.001 189.5 85: (ns/day) (hour/ns) -85: Performance: 1591.062 0.015 +85: Performance: 1868.829 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -194699,13 +194837,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 1574.190 0.015 +85: Performance: 1623.131 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -194753,16 +194891,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1498.381 0.016 +85: Performance: 1755.405 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (40 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (60 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -194808,13 +194946,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.003 0.002 194.1 85: (ns/day) (hour/ns) -85: Performance: 1283.724 0.019 +85: Performance: 947.857 0.025 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194859,13 +194997,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.8 +85: Time: 0.001 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 1617.591 0.015 +85: Performance: 1936.989 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194912,13 +195050,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.8 +85: Time: 0.001 0.001 189.1 85: (ns/day) (hour/ns) -85: Performance: 1697.835 0.014 +85: Performance: 2095.796 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194970,9 +195108,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.002 0.001 189.9 85: (ns/day) (hour/ns) -85: Performance: 1591.885 0.015 +85: Performance: 1715.804 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -195020,13 +195158,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 36 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.002 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 1348.789 0.018 +85: Performance: 1623.773 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -195078,12 +195216,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.002 0.001 189.5 85: (ns/day) (hour/ns) -85: Performance: 1530.582 0.016 +85: Performance: 1669.990 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (43 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (117 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -195134,13 +195272,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.9 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 1540.341 0.016 +85: Performance: 1306.456 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195190,13 +195328,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.4 +85: Time: 0.002 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 1548.666 0.015 +85: Performance: 1830.514 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195260,9 +195398,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.001 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 1722.279 0.014 +85: Performance: 1883.686 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195323,13 +195461,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.7 +85: Time: 0.004 0.002 195.0 85: (ns/day) (hour/ns) -85: Performance: 2045.689 0.012 +85: Performance: 763.205 0.031 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -195394,9 +195532,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.5 +85: Time: 0.002 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1999.219 0.012 +85: Performance: 1613.143 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -195461,12 +195599,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.1 +85: Time: 0.002 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 2032.193 0.012 +85: Performance: 1797.139 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (38 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (93 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -195529,9 +195667,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.0 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1258.677 0.019 +85: Performance: 1390.810 0.017 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195589,13 +195727,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.002 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 1759.918 0.014 +85: Performance: 1555.509 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195655,13 +195793,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent in domain decomposition, +85: 3 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.1 +85: Time: 0.001 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 2063.850 0.012 +85: Performance: 1921.882 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195722,17 +195864,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 2 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.8 +85: Time: 0.001 0.001 189.1 85: (ns/day) (hour/ns) -85: Performance: 1750.169 0.014 +85: Performance: 2097.580 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -195793,13 +195931,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.0 +85: Time: 0.004 0.002 194.6 85: (ns/day) (hour/ns) -85: Performance: 1967.612 0.012 +85: Performance: 781.405 0.031 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -195860,16 +195998,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.1 +85: Time: 0.001 0.001 189.0 85: (ns/day) (hour/ns) -85: Performance: 1816.748 0.013 +85: Performance: 2193.944 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (58 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (111 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -195920,13 +196058,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.0 +85: Time: 0.003 0.002 194.6 85: (ns/day) (hour/ns) -85: Performance: 1385.493 0.017 +85: Performance: 866.896 0.028 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195976,13 +196114,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.6 +85: Time: 0.001 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 188.544 0.127 +85: Performance: 1962.598 0.012 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196034,13 +196172,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.9 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 2102.592 0.011 +85: Performance: 1761.932 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196093,17 +196231,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.7 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1722.761 0.014 +85: Performance: 1600.986 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -196156,17 +196290,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 14 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, +85: NOTE: 65 % of the run time was spent in domain decomposition, +85: 1 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 13 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.005 0.002 196.1 85: (ns/day) (hour/ns) -85: Performance: 1685.756 0.014 +85: Performance: 615.567 0.039 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -196223,12 +196357,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.8 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1714.133 0.014 +85: Performance: 1765.972 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (52 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (44 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -196279,13 +196413,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.5 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 908.575 0.026 +85: Performance: 1324.859 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196335,13 +196469,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.002 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 1182.115 0.020 +85: Performance: 1590.857 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196393,13 +196527,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 188.3 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 2112.324 0.011 +85: Performance: 1817.552 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196452,13 +196586,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.4 +85: Time: 0.001 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 219.508 0.109 +85: Performance: 2160.854 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -196511,13 +196645,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.3 +85: Time: 0.002 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 1753.406 0.014 +85: Performance: 1693.867 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -196574,12 +196708,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.6 +85: Time: 0.001 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 1836.790 0.013 +85: Performance: 2117.406 0.011 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (48 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (51 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -196625,13 +196759,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.8 +85: Time: 0.002 0.001 193.3 85: (ns/day) (hour/ns) -85: Performance: 1387.209 0.017 +85: Performance: 1423.099 0.017 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196676,13 +196810,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 16 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.4 +85: Time: 0.003 0.001 195.2 85: (ns/day) (hour/ns) -85: Performance: 1539.186 0.016 +85: Performance: 1070.570 0.022 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196737,13 +196871,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1362.662 0.018 +85: Performance: 1798.976 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196799,13 +196933,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1315.242 0.018 +85: Performance: 1682.533 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -196861,13 +196995,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 36 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.4 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 1260.866 0.019 +85: Performance: 1778.976 0.013 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -196923,16 +197057,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 189.7 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 2012.280 0.012 +85: Performance: 1671.123 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (80 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (46 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -196990,9 +197124,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1380.061 0.017 +85: Performance: 1325.144 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197045,13 +197179,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.4 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 1426.063 0.017 +85: Performance: 1554.528 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197106,13 +197240,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1564.397 0.015 +85: Performance: 1729.775 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197168,13 +197302,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 13 % of the run time was spent in domain decomposition, +85: 2 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.2 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1922.782 0.012 +85: Performance: 1523.956 0.016 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -197230,13 +197368,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1469.432 0.016 +85: Performance: 1604.948 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -197296,12 +197434,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.002 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 1795.830 0.013 +85: Performance: 1607.042 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (563 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (102 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -197351,9 +197489,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.2 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 1162.047 0.021 +85: Performance: 1259.835 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197398,13 +197536,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 1749.175 0.014 +85: Performance: 1598.286 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197451,13 +197589,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1674.985 0.014 +85: Performance: 1599.946 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197505,13 +197643,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.1 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1527.925 0.016 +85: Performance: 1650.085 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -197559,13 +197697,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.0 +85: Time: 0.002 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 1621.849 0.015 +85: Performance: 1631.945 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -197613,16 +197751,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1557.082 0.015 +85: Performance: 1717.239 0.014 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (351 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (45 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -197668,13 +197806,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.002 0.001 193.0 85: (ns/day) (hour/ns) -85: Performance: 1193.798 0.020 +85: Performance: 1321.307 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197719,13 +197857,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.9 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1457.439 0.016 +85: Performance: 1623.345 0.015 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197772,13 +197910,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 1585.738 0.015 +85: Performance: 1444.792 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197826,13 +197964,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 37 % of the run time was spent communicating energies, +85: NOTE: 36 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 1235.702 0.019 +85: Performance: 1376.361 0.017 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -197880,13 +198018,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 36 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1860.083 0.013 +85: Performance: 1279.592 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -197934,16 +198072,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.6 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1918.889 0.013 +85: Performance: 1254.448 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (42 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (53 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -197996,15 +198134,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. +85: Average load imbalance: 2.5%. 85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 188.2 +85: Time: 0.005 0.003 191.8 85: (ns/day) (hour/ns) -85: Performance: 733.797 0.033 +85: Performance: 579.521 0.041 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198056,15 +198194,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. +85: Average load imbalance: 2.6%. 85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 191.2 +85: Time: 0.003 0.002 187.1 85: (ns/day) (hour/ns) -85: Performance: 777.117 0.031 +85: Performance: 937.543 0.026 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198126,15 +198264,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 2.4%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.3 +85: Time: 0.003 0.001 186.6 85: (ns/day) (hour/ns) -85: Performance: 1114.334 0.022 +85: Performance: 1024.631 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198197,15 +198335,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 2.5%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 187.3 +85: Time: 0.003 0.001 187.9 85: (ns/day) (hour/ns) -85: Performance: 1075.053 0.022 +85: Performance: 997.425 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -198268,15 +198406,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.6%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 187.3 +85: Time: 0.003 0.002 185.3 85: (ns/day) (hour/ns) -85: Performance: 1062.354 0.023 +85: Performance: 886.416 0.027 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -198339,18 +198477,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.6%. +85: Average load imbalance: 3.2%. 85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.002 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1319.467 0.018 +85: Performance: 1351.748 0.018 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (95 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (189 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -198411,15 +198549,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 189.1 +85: Time: 0.003 0.002 188.7 85: (ns/day) (hour/ns) -85: Performance: 887.566 0.027 +85: Performance: 886.735 0.027 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198479,18 +198617,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.4 +85: Time: 0.003 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1128.417 0.021 +85: Performance: 1113.025 0.022 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198552,15 +198690,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 188.0 +85: Time: 0.003 0.001 186.8 85: (ns/day) (hour/ns) -85: Performance: 1022.166 0.023 +85: Performance: 1070.291 0.022 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198623,15 +198761,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. +85: Average load imbalance: 2.5%. 85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.0 +85: Time: 0.003 0.002 188.4 85: (ns/day) (hour/ns) -85: Performance: 1108.818 0.022 +85: Performance: 895.565 0.027 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -198694,15 +198832,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 3.0%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 187.8 +85: Time: 0.003 0.001 187.2 85: (ns/day) (hour/ns) -85: Performance: 1001.071 0.024 +85: Performance: 1012.257 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -198765,18 +198903,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: 85: +85: NOTE: 5 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 188.0 +85: Time: 0.002 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 995.893 0.024 +85: Performance: 1231.503 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (49 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (51 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -198829,18 +198970,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. -85: +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.2 +85: Time: 0.003 0.002 188.8 85: (ns/day) (hour/ns) -85: Performance: 855.044 0.028 +85: Performance: 882.670 0.027 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198892,15 +199030,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 188.0 +85: Time: 0.003 0.002 189.7 85: (ns/day) (hour/ns) -85: Performance: 824.380 0.029 +85: Performance: 828.761 0.029 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198954,18 +199092,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.008 0.004 193.5 85: (ns/day) (hour/ns) -85: Performance: 1288.153 0.019 +85: Performance: 370.796 0.065 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199020,15 +199158,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 187.3 +85: Time: 0.003 0.002 186.5 85: (ns/day) (hour/ns) -85: Performance: 867.995 0.028 +85: Performance: 939.975 0.026 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -199083,15 +199221,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.4%. +85: Average load imbalance: 2.3%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 187.9 +85: Time: 0.003 0.002 186.4 85: (ns/day) (hour/ns) -85: Performance: 807.417 0.030 +85: Performance: 915.733 0.026 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -199146,18 +199284,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.1 +85: Time: 0.003 0.001 187.9 85: (ns/day) (hour/ns) -85: Performance: 868.240 0.028 +85: Performance: 1019.544 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (61 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (86 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -199204,9 +199342,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.4 +85: Time: 0.003 0.002 188.0 85: (ns/day) (hour/ns) -85: Performance: 894.330 0.027 +85: Performance: 943.718 0.025 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199252,9 +199390,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 186.2 +85: Time: 0.003 0.001 185.2 85: (ns/day) (hour/ns) -85: Performance: 767.867 0.031 +85: Performance: 1040.202 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199309,10 +199447,17 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 0 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.1 +85: Time: 0.510 0.255 199.9 85: (ns/day) (hour/ns) -85: Performance: 1307.288 0.018 +85: Performance: 5.754 4.171 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199369,9 +199514,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.254 0.127 199.9 +85: Time: 0.002 0.001 188.6 85: (ns/day) (hour/ns) -85: Performance: 11.560 2.076 +85: Performance: 1309.789 0.018 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -199428,9 +199573,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.4 +85: Time: 0.004 0.002 184.8 85: (ns/day) (hour/ns) -85: Performance: 1354.870 0.018 +85: Performance: 644.447 0.037 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -199487,12 +199632,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.5 +85: Time: 0.003 0.001 184.7 85: (ns/day) (hour/ns) -85: Performance: 1248.347 0.019 +85: Performance: 1008.280 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (539 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (477 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -199546,10 +199691,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.003 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 1010.928 0.024 +85: Performance: 1072.620 0.022 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199602,13 +199750,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.9 +85: Time: 0.003 0.002 186.4 85: (ns/day) (hour/ns) -85: Performance: 1159.641 0.021 +85: Performance: 808.901 0.030 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199663,13 +199811,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.5 +85: Time: 0.003 0.002 184.7 85: (ns/day) (hour/ns) -85: Performance: 1276.410 0.019 +85: Performance: 934.769 0.026 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199725,13 +199870,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.2 +85: Time: 0.003 0.002 184.8 85: (ns/day) (hour/ns) -85: Performance: 1266.569 0.019 +85: Performance: 938.185 0.026 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -199787,13 +199929,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.6 +85: Time: 0.003 0.002 185.0 85: (ns/day) (hour/ns) -85: Performance: 1318.338 0.018 +85: Performance: 937.471 0.026 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -199849,16 +199988,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.7 +85: Time: 0.003 0.002 185.1 85: (ns/day) (hour/ns) -85: Performance: 1152.482 0.021 +85: Performance: 974.546 0.025 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (58 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (77 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -199905,9 +200041,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.5 +85: Time: 0.003 0.002 189.7 85: (ns/day) (hour/ns) -85: Performance: 807.523 0.030 +85: Performance: 961.466 0.025 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199952,13 +200088,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 186.0 +85: Time: 0.003 0.002 185.4 85: (ns/day) (hour/ns) -85: Performance: 1113.126 0.022 +85: Performance: 854.511 0.028 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200005,13 +200138,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.6 +85: Time: 0.017 0.008 196.6 85: (ns/day) (hour/ns) -85: Performance: 1276.014 0.019 +85: Performance: 173.667 0.138 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200059,13 +200189,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.1 +85: Time: 0.003 0.002 185.1 85: (ns/day) (hour/ns) -85: Performance: 1181.662 0.020 +85: Performance: 962.367 0.025 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -200113,13 +200240,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 187.5 +85: Time: 0.003 0.001 185.3 85: (ns/day) (hour/ns) -85: Performance: 1231.996 0.019 +85: Performance: 1054.896 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -200167,13 +200291,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 30 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 185.3 +85: Time: 0.006 0.003 195.4 85: (ns/day) (hour/ns) -85: Performance: 915.189 0.026 +85: Performance: 456.594 0.053 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (50 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (207 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -200220,9 +200347,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.008 75.6 +85: Time: 0.003 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 189.376 0.127 +85: Performance: 986.405 0.024 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200268,9 +200395,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 186.8 +85: Time: 0.003 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 816.351 0.029 +85: Performance: 1029.081 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200325,10 +200452,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 186.1 +85: Time: 0.003 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 834.543 0.029 +85: Performance: 1079.764 0.022 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200385,9 +200515,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 185.9 +85: Time: 0.004 0.002 190.9 85: (ns/day) (hour/ns) -85: Performance: 855.282 0.028 +85: Performance: 683.220 0.035 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -200443,10 +200573,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.0 +85: Time: 0.002 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 893.876 0.027 +85: Performance: 1124.606 0.021 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -200502,13 +200635,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 5 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.3 +85: Time: 0.003 0.002 184.9 85: (ns/day) (hour/ns) -85: Performance: 1116.050 0.022 +85: Performance: 918.943 0.026 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (62 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (51 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -200564,10 +200700,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.4 +85: Time: 0.005 0.002 189.4 85: (ns/day) (hour/ns) -85: Performance: 799.402 0.030 +85: Performance: 607.943 0.039 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200622,13 +200761,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 187.7 +85: Time: 0.004 0.002 190.7 85: (ns/day) (hour/ns) -85: Performance: 745.654 0.032 +85: Performance: 716.932 0.033 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200694,9 +200833,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 189.8 +85: Time: 0.004 0.002 192.8 85: (ns/day) (hour/ns) -85: Performance: 958.400 0.025 +85: Performance: 674.173 0.036 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200763,9 +200902,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 187.1 +85: Time: 0.004 0.003 120.8 85: (ns/day) (hour/ns) -85: Performance: 746.106 0.032 +85: Performance: 484.381 0.050 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -200832,9 +200971,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.7 +85: Time: 0.003 0.002 189.8 85: (ns/day) (hour/ns) -85: Performance: 906.703 0.026 +85: Performance: 931.518 0.026 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -200901,12 +201040,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.7 +85: Time: 0.005 0.003 192.9 85: (ns/day) (hour/ns) -85: Performance: 913.560 0.026 +85: Performance: 534.426 0.045 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (55 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (69 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -200952,13 +201091,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 7 % of the run time was spent communicating energies, +85: NOTE: 5 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 187.3 +85: Time: 0.003 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 660.760 0.036 +85: Performance: 984.514 0.024 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201004,9 +201143,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.1 +85: Time: 0.005 0.003 193.2 85: (ns/day) (hour/ns) -85: Performance: 882.543 0.027 +85: Performance: 581.709 0.041 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201054,9 +201193,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 185.2 +85: Time: 0.020 0.010 197.4 85: (ns/day) (hour/ns) -85: Performance: 846.119 0.028 +85: Performance: 142.205 0.169 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201105,9 +201244,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 189.9 +85: Time: 0.003 0.001 187.0 85: (ns/day) (hour/ns) -85: Performance: 1102.468 0.022 +85: Performance: 1034.959 0.023 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -201156,9 +201295,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 185.5 +85: Time: 0.002 0.001 189.6 85: (ns/day) (hour/ns) -85: Performance: 819.991 0.029 +85: Performance: 1216.667 0.020 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -201207,18 +201346,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 196.7 +85: Time: 0.003 0.001 187.2 85: (ns/day) (hour/ns) -85: Performance: 176.945 0.136 +85: Performance: 1018.785 0.024 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (803 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (5036 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (95 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3150 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (5044 ms total) +85: [==========] 25 tests from 1 test suite ran. (3157 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 5.06 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 3.18 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -201284,9 +201423,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 1655.184 0.014 +86: Performance: 1614.835 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201342,9 +201481,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 1464.716 0.016 +86: Performance: 1861.769 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201410,9 +201549,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1998.895 0.012 +86: Performance: 2042.637 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201479,9 +201618,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1885.704 0.013 +86: Performance: 1872.521 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -201548,9 +201687,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1652.077 0.015 +86: Performance: 2040.607 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -201617,12 +201756,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1920.983 0.012 +86: Performance: 1788.790 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1913 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1905 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -201679,9 +201818,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.4 +86: Time: 0.006 0.007 99.3 86: (ns/day) (hour/ns) -86: Performance: 198.774 0.121 +86: Performance: 224.700 0.107 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201737,9 +201876,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 1538.610 0.016 +86: Performance: 1698.537 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201797,9 +201936,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1818.357 0.013 +86: Performance: 1980.262 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201858,9 +201997,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1610.192 0.015 +86: Performance: 1775.899 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -201919,9 +202058,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1784.645 0.013 +86: Performance: 1867.979 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -201980,12 +202119,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1797.139 0.013 +86: Performance: 1714.133 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1955 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1909 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -202042,9 +202181,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 188.703 0.127 +86: Performance: 169.284 0.142 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202100,9 +202239,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1502.584 0.016 +86: Performance: 1765.719 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202160,9 +202299,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1883.398 0.013 +86: Performance: 1983.449 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202221,9 +202360,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 1871.952 0.013 +86: Performance: 2269.931 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -202284,7 +202423,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1783.095 0.013 +86: Performance: 1841.732 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -202345,10 +202484,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1800.290 0.013 +86: Performance: 1847.809 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1954 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1930 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -202401,9 +202540,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 191.252 0.125 +86: Performance: 204.827 0.117 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202455,9 +202594,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1503.317 0.016 +86: Performance: 1758.662 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202519,9 +202658,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 1973.284 0.012 +86: Performance: 2010.638 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202584,9 +202723,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 1817.284 0.013 +86: Performance: 1892.656 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -202649,9 +202788,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 1828.612 0.013 +86: Performance: 1954.503 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -202714,12 +202853,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1837.886 0.013 +86: Performance: 1952.026 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1823 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1953 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -202772,9 +202911,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.0 +86: Time: 0.005 0.005 99.1 86: (ns/day) (hour/ns) -86: Performance: 352.941 0.068 +86: Performance: 282.492 0.085 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202826,9 +202965,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1638.020 0.015 +86: Performance: 1745.211 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202882,9 +203021,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1593.120 0.015 +86: Performance: 1917.396 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202939,9 +203078,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1786.715 0.013 +86: Performance: 1852.253 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -202996,9 +203135,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1803.981 0.013 +86: Performance: 1888.015 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -203053,12 +203192,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 1676.808 0.014 +86: Performance: 1863.458 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1778 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1903 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -203111,9 +203250,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.3 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 237.028 0.101 +86: Performance: 167.603 0.143 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203165,9 +203304,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1652.077 0.015 +86: Performance: 1766.225 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203221,9 +203360,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2057.647 0.012 +86: Performance: 1908.486 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203278,9 +203417,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 1799.239 0.013 +86: Performance: 1969.499 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -203335,9 +203474,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 1876.513 0.013 +86: Performance: 1819.969 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -203392,12 +203531,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 1806.096 0.013 +86: Performance: 2156.316 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1683 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1927 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -203450,9 +203589,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 295.742 0.081 +86: Performance: 201.024 0.119 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203504,9 +203643,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1593.944 0.015 +86: Performance: 1586.555 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203568,9 +203707,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1717.957 0.014 +86: Performance: 1862.332 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203633,9 +203772,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1395.378 0.017 +86: Performance: 1758.160 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -203698,9 +203837,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1729.532 0.014 +86: Performance: 1412.009 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -203765,10 +203904,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1793.999 0.013 +86: Performance: 1730.018 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1779 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1933 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -203821,9 +203960,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 252.690 0.095 +86: Performance: 193.249 0.124 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203875,9 +204014,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1424.415 0.017 +86: Performance: 1685.986 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203931,9 +204070,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 92.7 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2040.607 0.012 +86: Performance: 2140.582 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203988,9 +204127,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1737.336 0.014 +86: Performance: 1801.870 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -204045,9 +204184,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1955.123 0.012 +86: Performance: 1766.732 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -204102,12 +204241,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1731.477 0.014 +86: Performance: 1613.143 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (12713 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1942 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -204160,9 +204299,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.008 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 238.459 0.101 +86: Performance: 172.137 0.139 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204216,7 +204355,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1514.031 0.016 +86: Performance: 1598.493 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204327,9 +204466,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1703.233 0.014 +86: Performance: 1741.264 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -204384,9 +204523,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1633.676 0.015 +86: Performance: 1719.875 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -204441,12 +204580,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1534.777 0.016 +86: Performance: 2079.876 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (26724 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1999 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -204503,9 +204642,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 98.0 +86: Time: 0.002 0.002 98.5 86: (ns/day) (hour/ns) -86: Performance: 1089.599 0.022 +86: Performance: 696.585 0.034 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204561,9 +204700,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1208.671 0.020 +86: Performance: 1610.613 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204629,9 +204768,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1457.094 0.016 +86: Performance: 1855.042 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204698,9 +204837,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1264.749 0.019 +86: Performance: 1456.750 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -204769,7 +204908,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1241.555 0.019 +86: Performance: 1388.459 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -204836,12 +204975,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1204.182 0.020 +86: Performance: 1351.304 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1943 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1853 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -204898,9 +205037,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 179.353 0.134 +86: Performance: 161.916 0.148 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204958,7 +205097,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1341.885 0.018 +86: Performance: 1075.335 0.022 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205016,9 +205155,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1216.067 0.020 +86: Performance: 1280.789 0.019 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205079,7 +205218,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1201.130 0.020 +86: Performance: 1236.074 0.019 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -205138,9 +205277,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.002 0.002 98.2 86: (ns/day) (hour/ns) -86: Performance: 1218.231 0.020 +86: Performance: 750.926 0.032 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -205199,12 +205338,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1165.455 0.021 +86: Performance: 1272.061 0.019 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1934 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1964 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -205257,9 +205396,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) -86: Performance: 187.224 0.128 +86: Performance: 217.827 0.110 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205311,9 +205450,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1142.331 0.021 +86: Performance: 1276.278 0.019 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205375,9 +205514,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1333.751 0.018 +86: Performance: 1348.641 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205440,9 +205579,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1245.067 0.019 +86: Performance: 1341.301 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -205505,9 +205644,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1206.776 0.020 +86: Performance: 1307.704 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -205570,12 +205709,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1224.770 0.020 +86: Performance: 1323.720 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1925 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1878 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -205630,7 +205769,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) -86: Performance: 232.616 0.103 +86: Performance: 247.612 0.097 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205682,9 +205821,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1168.771 0.021 +86: Performance: 1343.641 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205740,7 +205879,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1260.866 0.019 +86: Performance: 1460.202 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205795,9 +205934,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1348.346 0.018 +86: Performance: 1360.856 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -205854,7 +205993,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1326.285 0.018 +86: Performance: 1316.929 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -205909,18 +206048,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1311.602 0.018 +86: Performance: 1326.856 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2011 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (60143 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1746 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (24849 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (60150 ms total) +86: [==========] 13 tests from 1 test suite ran. (24857 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 60.17 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 24.88 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -205991,18 +206130,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 9%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.7 +87: Time: 0.009 0.004 198.0 87: (ns/day) (hour/ns) -87: Performance: 988.463 0.024 +87: Performance: 331.331 0.072 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206063,22 +206202,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. -87: +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.4 +87: Time: 0.003 0.001 194.0 87: (ns/day) (hour/ns) -87: Performance: 1055.891 0.023 +87: Performance: 990.529 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206149,22 +206284,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: NOTE: 13 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 1193.567 0.020 +87: Performance: 1587.577 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206236,22 +206371,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. +87: Average load imbalance: 1.8%. 87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. -87: +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.7 +87: Time: 0.003 0.001 193.2 87: (ns/day) (hour/ns) -87: Performance: 1169.215 0.021 +87: Performance: 1031.148 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -206323,22 +206454,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 34%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 5.4%. +87: The balanceable part of the MD step is 31%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 3 % of the run time was spent in pair search, +87: NOTE: 29 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.9 +87: Time: 0.002 0.001 192.8 87: (ns/day) (hour/ns) -87: Performance: 1132.879 0.021 +87: Performance: 1176.584 0.020 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -206410,25 +206541,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.003 0.001 193.0 87: (ns/day) (hour/ns) -87: Performance: 1504.418 0.016 +87: Performance: 1021.319 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2297 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2850 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -206491,17 +206618,17 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 54 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.4 +87: Time: 0.010 0.009 106.9 87: (ns/day) (hour/ns) -87: Performance: 186.011 0.129 +87: Performance: 164.103 0.146 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206562,22 +206689,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, +87: NOTE: 11 % of the run time was spent in domain decomposition, 87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.3 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1241.054 0.019 +87: Performance: 1312.860 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206640,22 +206767,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, +87: NOTE: 12 % of the run time was spent in domain decomposition, 87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 1401.090 0.017 +87: Performance: 1470.309 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206719,9 +206846,9 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 13 % of the run time was spent in domain decomposition, @@ -206734,7 +206861,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.4 87: (ns/day) (hour/ns) -87: Performance: 1360.255 0.018 +87: Performance: 1339.842 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -206798,22 +206925,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. +87: Average load imbalance: 2.3%. 87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. -87: +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 66 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.6 +87: Time: 0.019 0.010 198.8 87: (ns/day) (hour/ns) -87: Performance: 1306.041 0.018 +87: Performance: 150.731 0.159 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -206877,22 +207000,25 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 1%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 94 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: +87: NOTE: 30 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.039 0.019 199.3 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 75.931 0.316 +87: Performance: 1516.827 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3586 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1871 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -206954,18 +207080,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.4%. +87: Average load imbalance: 0.9%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.3 +87: Time: 0.011 0.006 198.2 87: (ns/day) (hour/ns) -87: Performance: 1314.821 0.018 +87: Performance: 259.033 0.093 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207026,22 +207152,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 3 % of the run time was spent in pair search, +87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 192.5 +87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 1108.419 0.022 +87: Performance: 1465.587 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207104,22 +207230,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, +87: NOTE: 13 % of the run time was spent in domain decomposition, 87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 1818.089 0.013 +87: Performance: 1546.722 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207183,22 +207309,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.8%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 1345.108 0.018 +87: Performance: 1383.781 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -207262,22 +207388,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1401.568 0.017 +87: Performance: 1274.825 0.019 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -207341,21 +207467,25 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.8 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 1671.123 0.014 +87: Performance: 1513.102 0.016 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2277 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2112 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -207411,9 +207541,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.5 +87: Time: 0.002 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 186.374 0.129 +87: Performance: 1422.441 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207468,9 +207598,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 1482.337 0.016 +87: Performance: 1227.332 0.020 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207535,9 +207665,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.017 0.009 198.8 87: (ns/day) (hour/ns) -87: Performance: 1544.008 0.016 +87: Performance: 171.347 0.140 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207602,10 +207732,14 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 14 % of the run time was spent in domain decomposition, +87: 3 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 1389.712 0.017 +87: Performance: 1374.826 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -207671,9 +207805,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.4 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 345.800 0.069 +87: Performance: 1582.683 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -207739,12 +207873,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 194.2 +87: Time: 0.003 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 796.405 0.030 +87: Performance: 1065.570 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (4109 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2255 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -207800,9 +207934,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.013 0.007 198.4 87: (ns/day) (hour/ns) -87: Performance: 1328.430 0.018 +87: Performance: 216.381 0.111 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207857,9 +207991,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 194.0 +87: Time: 0.004 0.002 189.5 87: (ns/day) (hour/ns) -87: Performance: 730.274 0.033 +87: Performance: 735.067 0.033 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207915,14 +208049,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 2 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.6 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1318.761 0.018 +87: Performance: 1443.100 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207979,14 +208109,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 2 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 191.4 +87: Time: 0.002 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 1054.084 0.023 +87: Performance: 1660.761 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -208044,9 +208170,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1460.202 0.016 +87: Performance: 1340.571 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -208104,12 +208230,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.5 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1324.289 0.018 +87: Performance: 1299.155 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2350 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2460 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -208165,9 +208291,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.6 +87: Time: 0.011 0.006 197.9 87: (ns/day) (hour/ns) -87: Performance: 1164.573 0.021 +87: Performance: 254.702 0.094 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208222,9 +208348,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1243.183 0.019 +87: Performance: 1654.073 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208280,10 +208406,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1351.452 0.018 +87: Performance: 1411.362 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208341,9 +208470,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.2 +87: Time: 0.004 0.002 192.3 87: (ns/day) (hour/ns) -87: Performance: 1402.047 0.017 +87: Performance: 718.018 0.033 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -208401,9 +208530,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1383.005 0.017 +87: Performance: 1375.133 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -208461,12 +208590,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.3 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 204.457 0.117 +87: Performance: 1308.259 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2174 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2417 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -208521,14 +208650,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 22 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 198.9 +87: Time: 0.018 0.009 198.8 87: (ns/day) (hour/ns) -87: Performance: 156.319 0.154 +87: Performance: 166.768 0.144 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208583,9 +208708,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.7 +87: Time: 0.002 0.001 192.6 87: (ns/day) (hour/ns) -87: Performance: 1322.158 0.018 +87: Performance: 1285.600 0.019 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208650,9 +208775,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.8 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1431.697 0.017 +87: Performance: 1357.856 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208718,9 +208843,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.4 +87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 1439.391 0.017 +87: Performance: 1329.003 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -208785,14 +208910,14 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 66 % of the run time was spent in domain decomposition, +87: NOTE: 50 % of the run time was spent in domain decomposition, 87: 1 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.006 0.003 196.9 +87: Time: 0.005 0.003 196.6 87: (ns/day) (hour/ns) -87: Performance: 494.549 0.049 +87: Performance: 577.592 0.042 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -208857,13 +208982,17 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 45 % of the run time was spent in domain decomposition, +87: 2 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.7 +87: Time: 0.004 0.002 195.2 87: (ns/day) (hour/ns) -87: Performance: 1311.881 0.018 +87: Performance: 813.494 0.030 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4156 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2395 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -208919,9 +209048,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.6 +87: Time: 0.019 0.010 198.9 87: (ns/day) (hour/ns) -87: Performance: 196.407 0.122 +87: Performance: 151.877 0.158 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208976,9 +209105,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.2 +87: Time: 0.014 0.007 198.2 87: (ns/day) (hour/ns) -87: Performance: 1187.012 0.020 +87: Performance: 203.072 0.118 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209035,9 +209164,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.2 +87: Time: 0.004 0.002 194.9 87: (ns/day) (hour/ns) -87: Performance: 1308.398 0.018 +87: Performance: 760.990 0.032 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209094,10 +209223,14 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 3 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.0 +87: Time: 0.002 0.001 191.1 87: (ns/day) (hour/ns) -87: Performance: 384.737 0.062 +87: Performance: 1548.471 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -209155,9 +209288,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1283.323 0.019 +87: Performance: 1669.990 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -209215,12 +209348,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.012 0.006 198.2 87: (ns/day) (hour/ns) -87: Performance: 1324.716 0.018 +87: Performance: 247.687 0.097 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3176 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2235 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -209276,9 +209409,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.7 +87: Time: 0.002 0.001 193.2 87: (ns/day) (hour/ns) -87: Performance: 182.436 0.132 +87: Performance: 1141.168 0.021 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209333,9 +209466,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.2 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1285.466 0.019 +87: Performance: 1238.435 0.019 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209391,14 +209524,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 2 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1207.841 0.020 +87: Performance: 1347.167 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209456,9 +209585,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1631.297 0.015 +87: Performance: 1304.105 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -209515,14 +209644,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 21 % of the run time was spent in domain decomposition, -87: 1 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.005 0.002 195.1 +87: Time: 0.002 0.001 191.6 87: (ns/day) (hour/ns) -87: Performance: 600.506 0.040 +87: Performance: 1337.225 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -209579,17 +209704,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 2 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 192.7 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 989.654 0.024 +87: Performance: 1576.002 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3192 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (12341 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -209657,9 +209778,9 @@ 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 196.1 +87: Time: 0.017 0.008 197.4 87: (ns/day) (hour/ns) -87: Performance: 153.888 0.156 +87: Performance: 174.704 0.137 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209720,22 +209841,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 1%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. -87: +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 5 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.518 0.259 199.9 +87: Time: 0.003 0.002 188.6 87: (ns/day) (hour/ns) -87: Performance: 5.667 4.235 +87: Performance: 975.472 0.025 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209806,15 +209923,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. +87: Average load imbalance: 2.4%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 187.9 +87: Time: 0.003 0.001 186.5 87: (ns/day) (hour/ns) -87: Performance: 964.024 0.025 +87: Performance: 1038.361 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209886,15 +210003,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 185.2 +87: Time: 0.003 0.002 186.8 87: (ns/day) (hour/ns) -87: Performance: 977.872 0.025 +87: Performance: 969.333 0.025 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -209966,15 +210083,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 2.7%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 186.9 +87: Time: 0.003 0.001 187.4 87: (ns/day) (hour/ns) -87: Performance: 968.723 0.025 +87: Performance: 1021.488 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -210046,18 +210163,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. +87: Average load imbalance: 2.2%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 187.3 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1037.923 0.023 +87: Performance: 1129.452 0.021 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2600 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2008 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -210119,15 +210236,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.3%. +87: Average load imbalance: 0.4%. 87: The balanceable part of the MD step is 58%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.1 +87: Time: 0.018 0.009 197.3 87: (ns/day) (hour/ns) -87: Performance: 188.400 0.127 +87: Performance: 158.662 0.151 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210188,15 +210305,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.127 0.064 199.5 +87: Time: 0.003 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 23.025 1.042 +87: Performance: 1012.839 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210259,18 +210379,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 5 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1159.423 0.021 +87: Performance: 1141.591 0.021 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210334,18 +210454,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. +87: Average load imbalance: 1.5%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 5 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 190.6 +87: Time: 0.004 0.002 186.6 87: (ns/day) (hour/ns) -87: Performance: 1098.733 0.022 +87: Performance: 765.006 0.031 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -210409,15 +210526,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. +87: Average load imbalance: 1.2%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 190.3 +87: Time: 0.003 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 889.103 0.027 +87: Performance: 979.505 0.025 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -210481,18 +210601,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.3 +87: Time: 0.003 0.002 187.4 87: (ns/day) (hour/ns) -87: Performance: 958.027 0.025 +87: Performance: 937.471 0.026 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2273 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1971 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -210548,9 +210668,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 196.2 +87: Time: 0.025 0.013 198.1 87: (ns/day) (hour/ns) -87: Performance: 160.828 0.149 +87: Performance: 115.320 0.208 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210604,13 +210724,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 5 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 189.4 +87: Time: 0.003 0.002 185.7 87: (ns/day) (hour/ns) -87: Performance: 1108.220 0.022 +87: Performance: 935.763 0.026 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210675,9 +210792,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.8 +87: Time: 0.003 0.002 187.3 87: (ns/day) (hour/ns) -87: Performance: 1134.026 0.021 +87: Performance: 824.877 0.029 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210743,9 +210860,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.7 +87: Time: 0.003 0.002 187.4 87: (ns/day) (hour/ns) -87: Performance: 1171.884 0.020 +87: Performance: 823.389 0.029 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -210811,9 +210928,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.1 +87: Time: 0.003 0.002 185.9 87: (ns/day) (hour/ns) -87: Performance: 1126.972 0.021 +87: Performance: 939.903 0.026 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -210879,12 +210996,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 186.2 +87: Time: 0.003 0.001 186.5 87: (ns/day) (hour/ns) -87: Performance: 784.339 0.031 +87: Performance: 1044.257 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2063 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1946 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -210940,9 +211057,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.413 0.206 199.9 +87: Time: 0.003 0.002 187.6 87: (ns/day) (hour/ns) -87: Performance: 7.115 3.373 +87: Performance: 802.945 0.030 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210997,9 +211114,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.183 0.092 199.8 +87: Time: 0.004 0.002 189.0 87: (ns/day) (hour/ns) -87: Performance: 16.030 1.497 +87: Performance: 715.184 0.034 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211056,9 +211173,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.318 0.159 199.9 +87: Time: 0.003 0.002 187.2 87: (ns/day) (hour/ns) -87: Performance: 9.218 2.603 +87: Performance: 974.777 0.025 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211116,9 +211233,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 185.2 +87: Time: 0.003 0.001 186.2 87: (ns/day) (hour/ns) -87: Performance: 941.483 0.025 +87: Performance: 991.485 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -211176,9 +211293,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.407 0.203 199.9 +87: Time: 0.003 0.002 185.8 87: (ns/day) (hour/ns) -87: Performance: 7.222 3.323 +87: Performance: 948.002 0.025 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -211236,18 +211353,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.207 0.103 199.8 +87: Time: 0.005 0.003 186.2 87: (ns/day) (hour/ns) -87: Performance: 14.193 1.691 +87: Performance: 558.025 0.043 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (4457 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (38717 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1978 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (38846 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (38724 ms total) +87: [==========] 13 tests from 1 test suite ran. (38854 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 38.74 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 38.87 sec test 88 Start 88: MdrunFEPTests @@ -211314,9 +211431,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.121 0.061 199.8 +88: Time: 0.007 0.004 197.7 88: (ns/day) (hour/ns) -88: Performance: 24.170 0.993 +88: Performance: 394.379 0.061 88: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -211336,10 +211453,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.003 193.2 +88: Time: 0.006 0.003 194.4 88: (ns/day) (hour/ns) -88: Performance: 268.856 0.089 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (98 ms) +88: Performance: 247.777 0.097 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (39 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -211397,11 +211514,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.003 0.002 195.0 +88: Time: 0.004 0.002 195.8 88: (ns/day) (hour/ns) -88: Performance: 104.873 0.229 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (18 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (116 ms total) +88: Performance: 89.811 0.267 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (19 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (58 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d @@ -211448,7 +211565,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1077936687 +88: Setting the LD random seed to -318899089 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -211489,13 +211606,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.081 0.040 199.7 +88: Time: 0.078 0.039 199.7 88: (ns/day) (hour/ns) -88: Performance: 44.826 0.535 +88: Performance: 46.511 0.516 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 88: -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (120 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (125 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -211540,7 +211657,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1875378175 +88: Setting the LD random seed to -33591809 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -211581,12 +211698,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.071 0.035 199.7 +88: Time: 0.079 0.040 199.7 88: (ns/day) (hour/ns) -88: Performance: 51.268 0.468 +88: Performance: 45.869 0.523 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (117 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (119 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -211639,7 +211756,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 2004744375 +88: Setting the LD random seed to -310968373 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -211680,12 +211797,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.044 0.022 199.5 +88: Time: 0.062 0.031 199.7 88: (ns/day) (hour/ns) -88: Performance: 81.655 0.294 +88: Performance: 58.447 0.411 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (100 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (115 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -211724,7 +211841,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -1361183497 +88: Setting the LD random seed to -541264041 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -211810,12 +211927,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.065 0.032 199.7 +88: Time: 0.073 0.036 199.7 88: (ns/day) (hour/ns) -88: Performance: 56.094 0.428 +88: Performance: 49.879 0.481 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (51 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (56 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -211854,7 +211971,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -33751297 +88: Setting the LD random seed to -289506440 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -211944,12 +212061,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.054 0.027 199.6 +88: Time: 0.079 0.040 199.7 88: (ns/day) (hour/ns) -88: Performance: 66.869 0.359 +88: Performance: 45.612 0.526 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (48 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (58 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -211999,7 +212116,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to 929890039 +88: Setting the LD random seed to -346196548 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212040,11 +212157,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.342 0.171 199.9 +88: Time: 1.161 0.581 200.0 88: (ns/day) (hour/ns) -88: Performance: 51.083 0.470 +88: Performance: 15.032 1.597 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (250 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (659 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -212144,7 +212261,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1944055798 +88: Setting the LD random seed to -554696706 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -212183,12 +212300,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.100 0.050 199.8 +88: Time: 0.139 0.070 199.9 88: (ns/day) (hour/ns) -88: Performance: 36.310 0.661 +88: Performance: 26.090 0.920 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (126 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (151 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -212294,7 +212411,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -8521793 +88: Setting the LD random seed to -290455811 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -212333,12 +212450,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.101 0.050 199.8 +88: Time: 0.125 0.063 199.8 88: (ns/day) (hour/ns) -88: Performance: 36.053 0.666 +88: Performance: 28.971 0.828 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (128 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (140 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -212378,7 +212495,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -67166329 +88: Setting the LD random seed to -303431745 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -212417,12 +212534,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.026 0.013 199.1 +88: Time: 0.030 0.015 199.3 88: (ns/day) (hour/ns) -88: Performance: 139.349 0.172 +88: Performance: 119.311 0.201 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (88 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (94 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -212460,12 +212577,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.042 0.021 199.4 +88: Time: 0.032 0.016 199.3 88: (ns/day) (hour/ns) -88: Performance: 85.447 0.281 +88: Performance: 114.196 0.210 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: Setting the LD random seed to 2132006799 +88: Setting the LD random seed to -1141170353 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -212500,7 +212617,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.87 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (96 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (98 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -212548,7 +212665,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 460234359 +88: Setting the LD random seed to 1794594479 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -212587,12 +212704,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.073 0.037 199.7 +88: Time: 0.071 0.035 199.7 88: (ns/day) (hour/ns) -88: Performance: 49.508 0.485 +88: Performance: 51.139 0.469 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (113 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (112 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -212640,7 +212757,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1874497471 +88: Setting the LD random seed to 2012192674 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -212679,18 +212796,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.029 0.015 199.2 +88: Time: 0.045 0.023 199.5 88: (ns/day) (hour/ns) -88: Performance: 124.272 0.193 +88: Performance: 80.255 0.299 88: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (95 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1343 ms total) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (98 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1837 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (1475 ms total) +88: [==========] 14 tests from 2 test suites ran. (1911 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 1.50 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 1.93 sec test 89 Start 89: MdrunPullTests @@ -212754,9 +212871,9 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.029 0.014 199.3 89: (ns/day) (hour/ns) -89: Performance: 125.268 0.192 +89: Performance: 125.553 0.191 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (345 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (569 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -212806,11 +212923,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.038 0.019 199.5 +89: Time: 0.034 0.017 199.4 89: (ns/day) (hour/ns) -89: Performance: 96.349 0.249 +89: Performance: 106.968 0.224 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (329 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (333 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -212862,15 +212979,12 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 23 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.048 0.024 199.6 +89: Time: 0.046 0.023 199.5 89: (ns/day) (hour/ns) -89: Performance: 75.557 0.318 +89: Performance: 79.173 0.303 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (326 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (328 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -212922,17 +213036,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.044 0.022 199.4 +89: Time: 0.037 0.019 199.3 89: (ns/day) (hour/ns) -89: Performance: 83.055 0.289 +89: Performance: 96.827 0.248 89: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (317 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1319 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (359 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (1591 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1326 ms total) +89: [==========] 4 tests from 1 test suite ran. (1598 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.34 sec +89/92 Test #89: MdrunPullTests ............................ Passed 1.61 sec test 90 Start 90: MdrunRotationTests @@ -212975,7 +213089,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1371713825 +90: Setting the LD random seed to -2109442 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -212994,13 +213108,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 196.0 +90: Time: 0.004 0.002 195.6 90: (ns/day) (hour/ns) -90: Performance: 2077.179 0.012 +90: Performance: 2250.050 0.011 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (10 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213033,7 +213147,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -487785863 +90: Setting the LD random seed to 1861615091 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213052,13 +213166,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 192.2 +90: Time: 0.002 0.001 193.6 90: (ns/day) (hour/ns) -90: Performance: 5001.106 0.005 +90: Performance: 3647.023 0.007 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (6 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (7 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213091,7 +213205,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 469235327 +90: Setting the LD random seed to 1407184968 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213110,13 +213224,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.5 +90: Time: 0.002 0.001 192.2 90: (ns/day) (hour/ns) -90: Performance: 3715.333 0.006 +90: Performance: 5272.571 0.005 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (5 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213149,7 +213263,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -128059525 +90: Setting the LD random seed to 1072593215 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213168,13 +213282,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.9 +90: Time: 0.011 0.005 198.3 90: (ns/day) (hour/ns) -90: Performance: 3682.660 0.007 +90: Performance: 845.220 0.028 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (11 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213207,7 +213321,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1894768383 +90: Setting the LD random seed to -553648129 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213226,9 +213340,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.8 +90: Time: 0.002 0.001 192.6 90: (ns/day) (hour/ns) -90: Performance: 3575.065 0.007 +90: Performance: 4337.976 0.006 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -213265,7 +213379,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1510345343 +90: Setting the LD random seed to -164162087 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213284,13 +213398,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 192.5 +90: Time: 0.003 0.001 193.6 90: (ns/day) (hour/ns) -90: Performance: 5119.307 0.005 +90: Performance: 3478.067 0.007 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213323,7 +213437,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1812201746 +90: Setting the LD random seed to -1242271778 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213342,13 +213456,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.003 0.002 194.6 +90: Time: 0.002 0.001 192.7 90: (ns/day) (hour/ns) -90: Performance: 2919.766 0.008 +90: Performance: 4574.938 0.005 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213381,7 +213495,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1629634843 +90: Setting the LD random seed to -4874 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213400,9 +213514,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 192.7 +90: Time: 0.002 0.001 193.1 90: (ns/day) (hour/ns) -90: Performance: 4942.085 0.005 +90: Performance: 4550.632 0.005 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -213439,7 +213553,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2012674551 +90: Setting the LD random seed to -1879064593 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213457,17 +213571,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 15 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.035 0.018 199.5 +90: Time: 0.004 0.002 196.5 90: (ns/day) (hour/ns) -90: Performance: 252.538 0.095 +90: Performance: 2022.558 0.012 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (23 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213500,7 +213611,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1124107557 +90: Setting the LD random seed to -1610977313 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213518,17 +213629,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 18 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.190 0.095 199.9 +90: Time: 0.003 0.002 195.7 90: (ns/day) (hour/ns) -90: Performance: 47.313 0.507 +90: Performance: 2525.689 0.010 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (103 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213561,7 +213669,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -67211341 +90: Setting the LD random seed to 1140744061 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213579,17 +213687,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 19 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.180 0.090 199.9 +90: Time: 0.005 0.002 196.3 90: (ns/day) (hour/ns) -90: Performance: 49.840 0.482 +90: Performance: 1856.568 0.013 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (98 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213622,7 +213727,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1580351934 +90: Setting the LD random seed to -1113587713 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213640,23 +213745,20 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 19 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.180 0.090 199.9 +90: Time: 0.004 0.002 196.0 90: (ns/day) (hour/ns) -90: Performance: 49.797 0.482 +90: Performance: 2377.513 0.010 90: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (99 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (389 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (96 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (397 ms total) +90: [==========] 12 tests from 1 test suite ran. (104 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.41 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.12 sec test 91 Start 91: MdrunSimulatorComparison @@ -213717,13 +213819,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 12 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.141 0.071 199.9 +91: Time: 0.004 0.002 197.2 91: (ns/day) (hour/ns) -91: Performance: 20.779 1.155 +91: Performance: 743.584 0.032 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -213739,19 +213838,16 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 13 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.089 0.045 199.8 +91: Time: 0.002 0.001 193.4 91: (ns/day) (hour/ns) -91: Performance: 32.885 0.730 +91: Performance: 1338.677 0.018 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 91: 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (128 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (12 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -213810,9 +213906,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.8 +91: Time: 0.002 0.001 195.3 91: (ns/day) (hour/ns) -91: Performance: 1432.030 0.017 +91: Performance: 1262.417 0.019 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -213829,14 +213925,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.0 +91: Time: 0.002 0.001 192.4 91: (ns/day) (hour/ns) -91: Performance: 1457.094 0.016 +91: Performance: 1518.884 0.016 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (8 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -213889,9 +213985,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 195.5 +91: Time: 0.002 0.001 193.6 91: (ns/day) (hour/ns) -91: Performance: 1052.373 0.023 +91: Performance: 1298.881 0.018 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -213911,12 +214007,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 192.7 91: (ns/day) (hour/ns) -91: Performance: 1423.427 0.017 +91: Performance: 1619.504 0.015 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -213971,9 +214067,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.9 +91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 1484.838 0.016 +91: Performance: 1199.026 0.020 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -213993,12 +214089,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 192.7 91: (ns/day) (hour/ns) -91: Performance: 1480.912 0.016 +91: Performance: 1433.363 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (8 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -214045,9 +214141,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 195.4 +91: Time: 0.153 0.077 199.9 91: (ns/day) (hour/ns) -91: Performance: 967.278 0.025 +91: Performance: 19.188 1.251 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214065,14 +214161,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.7 +91: Time: 0.072 0.036 199.6 91: (ns/day) (hour/ns) -91: Performance: 1396.960 0.017 +91: Performance: 40.573 0.592 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (135 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -214131,9 +214227,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.5 +91: Time: 0.013 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 216.010 0.111 +91: Performance: 219.551 0.109 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214150,15 +214246,18 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 12 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.8 +91: Time: 0.059 0.029 199.7 91: (ns/day) (hour/ns) -91: Performance: 1462.629 0.016 +91: Performance: 50.033 0.480 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (15 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (46 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -214219,9 +214318,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.3 +91: Time: 0.141 0.070 199.9 91: (ns/day) (hour/ns) -91: Performance: 1487.707 0.016 +91: Performance: 20.879 1.149 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214239,14 +214338,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.6 +91: Time: 0.144 0.072 199.9 91: (ns/day) (hour/ns) -91: Performance: 1460.549 0.016 +91: Performance: 20.394 1.177 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (9 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (156 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -214301,9 +214400,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 195.1 +91: Time: 0.095 0.048 199.8 91: (ns/day) (hour/ns) -91: Performance: 977.252 0.025 +91: Performance: 30.786 0.780 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214321,14 +214420,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.5 +91: Time: 0.002 0.001 192.6 91: (ns/day) (hour/ns) -91: Performance: 1367.805 0.018 +91: Performance: 1622.063 0.015 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (58 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -214381,9 +214480,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.2 +91: Time: 0.003 0.001 194.6 91: (ns/day) (hour/ns) -91: Performance: 1112.221 0.022 +91: Performance: 1021.657 0.023 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214401,14 +214500,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.0 +91: Time: 0.002 0.001 193.3 91: (ns/day) (hour/ns) -91: Performance: 1456.405 0.016 +91: Performance: 1327.428 0.018 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (8 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (11 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -214455,9 +214554,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 195.2 +91: Time: 0.003 0.002 195.3 91: (ns/day) (hour/ns) -91: Performance: 947.929 0.025 +91: Performance: 972.623 0.025 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214475,14 +214574,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 191.3 +91: Time: 0.002 0.001 193.6 91: (ns/day) (hour/ns) -91: Performance: 1335.485 0.018 +91: Performance: 1145.731 0.021 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -214531,9 +214630,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 194.8 +91: Time: 0.003 0.001 194.3 91: (ns/day) (hour/ns) -91: Performance: 921.555 0.026 +91: Performance: 1123.786 0.021 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214551,14 +214650,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 197.0 +91: Time: 0.002 0.001 192.6 91: (ns/day) (hour/ns) -91: Performance: 345.615 0.069 +91: Performance: 1619.079 0.015 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (13 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (10 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -214609,9 +214708,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.105 0.052 199.8 +91: Time: 0.004 0.002 195.8 91: (ns/day) (hour/ns) -91: Performance: 28.058 0.855 +91: Performance: 640.461 0.037 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214629,14 +214728,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.9 +91: Time: 0.002 0.001 193.1 91: (ns/day) (hour/ns) -91: Performance: 1216.067 0.020 +91: Performance: 1385.337 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (63 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (13 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -214691,9 +214790,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 195.1 +91: Time: 0.002 0.001 194.4 91: (ns/day) (hour/ns) -91: Performance: 1048.969 0.023 +91: Performance: 1425.733 0.017 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214711,9 +214810,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.2 +91: Time: 0.002 0.001 193.7 91: (ns/day) (hour/ns) -91: Performance: 1461.935 0.016 +91: Performance: 1367.501 0.018 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -214779,9 +214878,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.7 +91: Time: 0.002 0.001 194.3 91: (ns/day) (hour/ns) -91: Performance: 1006.140 0.024 +91: Performance: 1599.323 0.015 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214801,12 +214900,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 192.2 91: (ns/day) (hour/ns) -91: Performance: 1658.302 0.014 +91: Performance: 1666.827 0.014 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (7 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -214859,9 +214958,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.6 +91: Time: 0.002 0.001 194.2 91: (ns/day) (hour/ns) -91: Performance: 1018.112 0.024 +91: Performance: 1542.848 0.016 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214879,14 +214978,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.7 +91: Time: 0.002 0.001 193.0 91: (ns/day) (hour/ns) -91: Performance: 1439.727 0.017 +91: Performance: 1421.129 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (11 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -214945,9 +215044,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 195.6 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 881.092 0.027 +91: Performance: 1241.304 0.019 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214965,14 +215064,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.9 +91: Time: 0.002 0.001 193.4 91: (ns/day) (hour/ns) -91: Performance: 1309.650 0.018 +91: Performance: 1537.074 0.016 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (9 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (10 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -215035,9 +215134,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 194.6 +91: Time: 0.002 0.001 194.1 91: (ns/day) (hour/ns) -91: Performance: 932.293 0.026 +91: Performance: 1174.565 0.020 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215055,14 +215154,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.1 +91: Time: 0.002 0.001 193.4 91: (ns/day) (hour/ns) -91: Performance: 1270.487 0.019 +91: Performance: 1204.182 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (11 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -215117,9 +215216,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.9 +91: Time: 0.002 0.001 194.4 91: (ns/day) (hour/ns) -91: Performance: 1330.869 0.018 +91: Performance: 1418.511 0.017 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215137,14 +215236,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.6 +91: Time: 0.002 0.001 193.4 91: (ns/day) (hour/ns) -91: Performance: 1093.855 0.022 +91: Performance: 1436.036 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (9 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -215208,9 +215307,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 195.9 +91: Time: 0.003 0.001 195.3 91: (ns/day) (hour/ns) -91: Performance: 889.745 0.027 +91: Performance: 1057.250 0.023 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -215227,14 +215326,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.1 +91: Time: 0.002 0.001 190.0 91: (ns/day) (hour/ns) -91: Performance: 1337.225 0.018 +91: Performance: 1391.910 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (292 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (354 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -215302,9 +215401,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 196.0 +91: Time: 0.015 0.007 199.0 91: (ns/day) (hour/ns) -91: Performance: 918.121 0.026 +91: Performance: 197.215 0.122 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -215321,14 +215420,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 192.6 +91: Time: 0.002 0.001 192.7 91: (ns/day) (hour/ns) -91: Performance: 1121.331 0.021 +91: Performance: 1237.067 0.019 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (322 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (365 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -215390,9 +215489,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.9 +91: Time: 0.014 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 193.352 0.124 +91: Performance: 206.738 0.116 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -215410,14 +215509,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.5 +91: Time: 0.002 0.001 192.6 91: (ns/day) (hour/ns) -91: Performance: 1466.110 0.016 +91: Performance: 1430.036 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (314 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (386 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -215481,9 +215580,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.8 +91: Time: 0.018 0.009 198.4 91: (ns/day) (hour/ns) -91: Performance: 159.271 0.151 +91: Performance: 162.027 0.148 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -215501,14 +215600,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.3 +91: Time: 0.012 0.006 197.7 91: (ns/day) (hour/ns) -91: Performance: 1244.062 0.019 +91: Performance: 240.338 0.100 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (343 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (425 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -215564,9 +215663,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.9 +91: Time: 0.015 0.008 198.8 91: (ns/day) (hour/ns) -91: Performance: 162.729 0.147 +91: Performance: 191.347 0.125 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -215584,14 +215683,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.9 +91: Time: 0.002 0.001 192.2 91: (ns/day) (hour/ns) -91: Performance: 1303.553 0.018 +91: Performance: 1307.704 0.018 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (344 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (348 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -215659,9 +215758,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.9 +91: Time: 0.017 0.008 198.9 91: (ns/day) (hour/ns) -91: Performance: 178.150 0.135 +91: Performance: 174.848 0.137 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -215679,14 +215778,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 189.2 +91: Time: 0.002 0.001 192.5 91: (ns/day) (hour/ns) -91: Performance: 1472.065 0.016 +91: Performance: 1466.110 0.016 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (343 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (419 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -215756,9 +215855,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.015 199.4 +91: Time: 0.020 0.010 199.1 91: (ns/day) (hour/ns) -91: Performance: 100.136 0.240 +91: Performance: 146.218 0.164 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -215776,14 +215875,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 191.6 +91: Time: 0.002 0.001 191.8 91: (ns/day) (hour/ns) -91: Performance: 1447.168 0.017 +91: Performance: 1347.756 0.018 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (352 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (346 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -215847,9 +215946,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.8 +91: Time: 0.017 0.008 198.7 91: (ns/day) (hour/ns) -91: Performance: 164.559 0.146 +91: Performance: 174.181 0.138 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -215867,14 +215966,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.2 +91: Time: 0.004 0.002 194.1 91: (ns/day) (hour/ns) -91: Performance: 1254.448 0.019 +91: Performance: 759.910 0.032 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (348 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (359 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -215934,9 +216033,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.9 +91: Time: 0.003 0.002 195.2 91: (ns/day) (hour/ns) -91: Performance: 164.059 0.146 +91: Performance: 913.493 0.026 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -215954,9 +216053,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.2 +91: Time: 0.002 0.001 192.7 91: (ns/day) (hour/ns) -91: Performance: 1166.117 0.021 +91: Performance: 1385.960 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -216019,9 +216118,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 198.9 +91: Time: 0.018 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 157.669 0.152 +91: Performance: 159.378 0.151 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216039,14 +216138,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 193.1 +91: Time: 0.002 0.001 192.4 91: (ns/day) (hour/ns) -91: Performance: 1115.847 0.022 +91: Performance: 1435.701 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (331 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (344 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -216112,9 +216211,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.9 +91: Time: 0.018 0.009 199.0 91: (ns/day) (hour/ns) -91: Performance: 160.036 0.150 +91: Performance: 166.404 0.144 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216132,14 +216231,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 197.3 +91: Time: 0.008 0.004 197.9 91: (ns/day) (hour/ns) -91: Performance: 301.709 0.080 +91: Performance: 356.805 0.067 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (351 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (366 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -216209,9 +216308,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.1 +91: Time: 0.018 0.009 199.0 91: (ns/day) (hour/ns) -91: Performance: 131.493 0.183 +91: Performance: 164.506 0.146 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216231,12 +216330,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 192.9 91: (ns/day) (hour/ns) -91: Performance: 1228.924 0.020 +91: Performance: 1209.857 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (343 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (366 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -216298,9 +216397,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.8 +91: Time: 0.016 0.008 198.8 91: (ns/day) (hour/ns) -91: Performance: 167.868 0.143 +91: Performance: 178.016 0.135 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216318,14 +216417,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.5 +91: Time: 0.004 0.002 193.7 91: (ns/day) (hour/ns) -91: Performance: 1400.772 0.017 +91: Performance: 766.338 0.031 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (350 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (339 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -216338,7 +216437,7 @@ 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (4751 ms total) +91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (5317 ms total) 91: 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -216391,9 +216490,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 191.2 +91: Time: 0.003 0.002 194.9 91: (ns/day) (hour/ns) -91: Performance: 1993.720 0.012 +91: Performance: 905.171 0.027 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216410,14 +216509,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.8 +91: Time: 0.002 0.001 195.9 91: (ns/day) (hour/ns) -91: Performance: 1421.129 0.017 +91: Performance: 1485.554 0.016 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (8 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (10 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -216468,9 +216567,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.8 +91: Time: 0.003 0.001 193.7 91: (ns/day) (hour/ns) -91: Performance: 1265.789 0.019 +91: Performance: 1120.923 0.021 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216487,14 +216586,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.1 +91: Time: 0.003 0.001 195.1 91: (ns/day) (hour/ns) -91: Performance: 1223.797 0.020 +91: Performance: 1055.077 0.023 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (11 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -216552,13 +216651,13 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 17 % of the run time was spent in pair search, +91: NOTE: 13 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.1 +91: Time: 0.126 0.063 199.8 91: (ns/day) (hour/ns) -91: Performance: 1081.565 0.022 +91: Performance: 23.257 1.032 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216574,15 +216673,18 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 13 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 195.3 +91: Time: 0.131 0.065 199.9 91: (ns/day) (hour/ns) -91: Performance: 1082.896 0.022 +91: Performance: 22.449 1.069 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (9 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (142 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -216631,9 +216733,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.3 +91: Time: 0.115 0.057 199.8 91: (ns/day) (hour/ns) -91: Performance: 1330.294 0.018 +91: Performance: 25.549 0.939 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216651,14 +216753,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.7 +91: Time: 0.117 0.059 199.9 91: (ns/day) (hour/ns) -91: Performance: 1407.814 0.017 +91: Performance: 25.006 0.960 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (9 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (132 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -216705,9 +216807,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.1 +91: Time: 0.115 0.057 199.8 91: (ns/day) (hour/ns) -91: Performance: 1286.942 0.019 +91: Performance: 25.594 0.938 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216725,14 +216827,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.9 +91: Time: 0.003 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 1208.196 0.020 +91: Performance: 1114.434 0.022 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (11 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (72 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -216787,9 +216889,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 191.7 +91: Time: 0.001 0.001 191.7 91: (ns/day) (hour/ns) -91: Performance: 1650.306 0.015 +91: Performance: 2067.313 0.012 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216807,9 +216909,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.6 +91: Time: 0.002 0.001 194.6 91: (ns/day) (hour/ns) -91: Performance: 1350.711 0.018 +91: Performance: 1185.870 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -216861,9 +216963,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.2 +91: Time: 0.010 0.005 197.4 91: (ns/day) (hour/ns) -91: Performance: 1330.007 0.018 +91: Performance: 301.872 0.080 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216881,14 +216983,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.8 +91: Time: 0.123 0.062 199.9 91: (ns/day) (hour/ns) -91: Performance: 1063.088 0.023 +91: Performance: 23.783 1.009 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (17 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (77 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -216943,9 +217045,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.3 +91: Time: 0.113 0.056 199.9 91: (ns/day) (hour/ns) -91: Performance: 1319.750 0.018 +91: Performance: 26.046 0.921 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -216963,14 +217065,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 1458.129 0.016 +91: Performance: 1481.624 0.016 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (9 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (66 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -217025,9 +217127,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.0 +91: Time: 0.002 0.001 192.2 91: (ns/day) (hour/ns) -91: Performance: 1206.304 0.020 +91: Performance: 1625.915 0.015 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217045,14 +217147,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.1 +91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 1035.742 0.023 +91: Performance: 1309.928 0.018 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (11 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -217113,9 +217215,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.6 +91: Time: 0.002 0.001 193.2 91: (ns/day) (hour/ns) -91: Performance: 1212.954 0.020 +91: Performance: 1246.075 0.019 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217135,12 +217237,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 194.2 91: (ns/day) (hour/ns) -91: Performance: 1218.472 0.020 +91: Performance: 1326.856 0.018 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (12 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -217195,9 +217297,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 191.3 +91: Time: 0.002 0.001 192.0 91: (ns/day) (hour/ns) -91: Performance: 1860.644 0.013 +91: Performance: 1790.870 0.013 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217215,14 +217317,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 191.5 +91: Time: 0.002 0.001 194.3 91: (ns/day) (hour/ns) -91: Performance: 1212.000 0.020 +91: Performance: 1453.999 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -217274,9 +217376,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.2 +91: Time: 0.009 0.005 197.2 91: (ns/day) (hour/ns) -91: Performance: 1583.293 0.015 +91: Performance: 323.663 0.074 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217294,14 +217396,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.7 +91: Time: 0.078 0.039 199.8 91: (ns/day) (hour/ns) -91: Performance: 1269.440 0.019 +91: Performance: 37.718 0.636 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (58 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -217353,9 +217455,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 148.2 +91: Time: 0.001 0.001 190.8 91: (ns/day) (hour/ns) -91: Performance: 1501.851 0.016 +91: Performance: 2046.029 0.012 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217373,14 +217475,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.6 +91: Time: 0.002 0.001 193.4 91: (ns/day) (hour/ns) -91: Performance: 1174.789 0.020 +91: Performance: 1299.703 0.018 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (9 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (12 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -217440,9 +217542,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 190.9 +91: Time: 0.002 0.001 191.6 91: (ns/day) (hour/ns) -91: Performance: 1935.468 0.012 +91: Performance: 1639.328 0.015 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217460,9 +217562,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.7 +91: Time: 0.002 0.001 194.4 91: (ns/day) (hour/ns) -91: Performance: 1050.937 0.023 +91: Performance: 1376.669 0.017 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -217519,9 +217621,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.2 +91: Time: 0.002 0.001 191.5 91: (ns/day) (hour/ns) -91: Performance: 1142.120 0.021 +91: Performance: 1704.647 0.014 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217539,14 +217641,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.9 +91: Time: 0.002 0.001 194.1 91: (ns/day) (hour/ns) -91: Performance: 1171.216 0.020 +91: Performance: 1221.855 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (11 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -217606,9 +217708,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.014 199.0 +91: Time: 0.013 0.007 198.6 91: (ns/day) (hour/ns) -91: Performance: 102.346 0.234 +91: Performance: 221.540 0.108 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217625,14 +217727,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.9 +91: Time: 0.002 0.001 195.3 91: (ns/day) (hour/ns) -91: Performance: 1194.608 0.020 +91: Performance: 1222.098 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (355 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (306 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -217692,9 +217794,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.9 +91: Time: 0.012 0.006 198.4 91: (ns/day) (hour/ns) -91: Performance: 170.051 0.141 +91: Performance: 242.935 0.099 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217711,14 +217813,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.8 +91: Time: 0.002 0.001 194.1 91: (ns/day) (hour/ns) -91: Performance: 1055.981 0.023 +91: Performance: 1166.337 0.021 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (336 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (315 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -217786,9 +217888,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 193.2 +91: Time: 0.012 0.006 198.4 91: (ns/day) (hour/ns) -91: Performance: 1044.877 0.023 +91: Performance: 233.568 0.103 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217805,14 +217907,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 195.0 +91: Time: 0.002 0.001 195.0 91: (ns/day) (hour/ns) -91: Performance: 1066.769 0.022 +91: Performance: 1158.224 0.021 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (329 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (304 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -217870,9 +217972,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.7 +91: Time: 0.018 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 190.306 0.126 +91: Performance: 158.240 0.152 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217890,14 +217992,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.2 +91: Time: 0.016 0.008 198.7 91: (ns/day) (hour/ns) -91: Performance: 1301.901 0.018 +91: Performance: 186.025 0.129 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (315 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (337 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -217953,9 +218055,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.6 +91: Time: 0.016 0.008 198.8 91: (ns/day) (hour/ns) -91: Performance: 193.498 0.124 +91: Performance: 181.889 0.132 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217973,14 +218075,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 192.8 +91: Time: 0.002 0.001 193.5 91: (ns/day) (hour/ns) -91: Performance: 1102.271 0.022 +91: Performance: 1144.241 0.021 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (309 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (348 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -218044,9 +218146,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 191.3 +91: Time: 0.019 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 1280.522 0.019 +91: Performance: 157.359 0.153 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218064,14 +218166,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 1153.021 0.021 +91: Performance: 1146.157 0.021 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (328 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (348 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -218127,9 +218229,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.007 198.6 +91: Time: 0.015 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 196.166 0.122 +91: Performance: 198.549 0.121 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218149,12 +218251,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 194.2 91: (ns/day) (hour/ns) -91: Performance: 1193.220 0.020 +91: Performance: 1208.433 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (298 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (337 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -218218,9 +218320,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.9 +91: Time: 0.014 0.007 198.8 91: (ns/day) (hour/ns) -91: Performance: 168.152 0.143 +91: Performance: 202.511 0.119 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218238,14 +218340,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.003 0.001 194.3 91: (ns/day) (hour/ns) -91: Performance: 1223.068 0.020 +91: Performance: 1094.438 0.022 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (335 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (355 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -218309,9 +218411,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.008 198.8 +91: Time: 0.014 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 173.416 0.138 +91: Performance: 202.584 0.118 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218329,14 +218431,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 193.5 +91: Time: 0.002 0.001 193.3 91: (ns/day) (hour/ns) -91: Performance: 1111.619 0.022 +91: Performance: 1180.417 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (341 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (345 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -218406,9 +218508,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 190.9 +91: Time: 0.014 0.007 198.7 91: (ns/day) (hour/ns) -91: Performance: 1448.188 0.017 +91: Performance: 201.821 0.119 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218426,14 +218528,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.002 0.001 194.1 91: (ns/day) (hour/ns) -91: Performance: 1171.884 0.020 +91: Performance: 1218.713 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (341 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (333 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -218497,9 +218599,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 198.6 +91: Time: 0.002 0.001 191.1 91: (ns/day) (hour/ns) -91: Performance: 155.751 0.154 +91: Performance: 1509.579 0.016 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218517,14 +218619,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.5 +91: Time: 0.002 0.001 194.0 91: (ns/day) (hour/ns) -91: Performance: 1256.751 0.019 +91: Performance: 1193.451 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (336 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (343 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -218585,9 +218687,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.014 199.3 +91: Time: 0.016 0.008 198.7 91: (ns/day) (hour/ns) -91: Performance: 107.929 0.222 +91: Performance: 182.261 0.132 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218605,14 +218707,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 193.4 +91: Time: 0.002 0.001 194.2 91: (ns/day) (hour/ns) -91: Performance: 965.913 0.025 +91: Performance: 1247.842 0.019 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (353 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (349 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -218673,9 +218775,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.4 +91: Time: 0.016 0.008 198.8 91: (ns/day) (hour/ns) -91: Performance: 1214.628 0.020 +91: Performance: 182.992 0.131 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218693,14 +218795,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.003 0.001 193.5 91: (ns/day) (hour/ns) -91: Performance: 1254.703 0.019 +91: Performance: 1129.348 0.021 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (323 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (345 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -218769,9 +218871,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 192.6 +91: Time: 0.013 0.007 198.5 91: (ns/day) (hour/ns) -91: Performance: 1059.978 0.023 +91: Performance: 223.891 0.107 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218789,14 +218891,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.005 0.002 195.8 +91: Time: 0.003 0.002 195.5 91: (ns/day) (hour/ns) -91: Performance: 627.543 0.038 +91: Performance: 890.903 0.027 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (342 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (338 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -218857,9 +218959,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.7 +91: Time: 0.020 0.010 198.6 91: (ns/day) (hour/ns) -91: Performance: 185.042 0.130 +91: Performance: 146.989 0.163 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218877,15 +218979,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.3 +91: Time: 0.002 0.001 193.5 91: (ns/day) (hour/ns) -91: Performance: 984.750 0.024 +91: Performance: 1206.540 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (334 ms) -91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (5144 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (327 ms) +91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (5679 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -218947,9 +219049,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.9 +91: Time: 0.002 0.001 194.2 91: (ns/day) (hour/ns) -91: Performance: 165.376 0.145 +91: Performance: 1167.664 0.021 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218966,15 +219068,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 190.5 +91: Time: 0.002 0.001 190.8 91: (ns/day) (hour/ns) -91: Performance: 1441.075 0.017 +91: Performance: 1334.328 0.018 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (19 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (19 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (10 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (10 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -219036,9 +219138,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 179.8 +91: Time: 0.002 0.001 191.3 91: (ns/day) (hour/ns) -91: Performance: 773.944 0.031 +91: Performance: 1514.776 0.016 91: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -219055,20 +219157,20 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.0 +91: Time: 0.002 0.001 194.2 91: (ns/day) (hour/ns) -91: Performance: 1288.558 0.019 +91: Performance: 1222.583 0.020 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (11 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (12 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (10 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (10 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 94 tests from 4 test suites ran. (9957 ms total) +91: [==========] 94 tests from 4 test suites ran. (11049 ms total) 91: [ PASSED ] 94 tests. -91/92 Test #91: MdrunSimulatorComparison .................. Passed 9.97 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 11.07 sec test 92 Start 92: MdrunVirtualSiteTests @@ -219138,24 +219240,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 8.0%. +92: Average load imbalance: 2.0%. 92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 3.0%. +92: Part of the total run time spent waiting due to load imbalance: 0.7%. 92: 92: -92: NOTE: 39 % of the run time was spent communicating energies, +92: NOTE: 38 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.004 0.002 195.0 +92: Time: 0.003 0.002 194.2 92: (ns/day) (hour/ns) -92: Performance: 381.572 0.063 +92: Performance: 449.799 0.053 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: trr version: GMX_trn_file (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -219211,22 +219313,22 @@ 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. 92: Average load imbalance: 3.0%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. +92: The balanceable part of the MD step is 36%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 1.1%. 92: 92: -92: NOTE: 34 % of the run time was spent communicating energies, +92: NOTE: 81 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.3 +92: Time: 0.010 0.005 197.6 92: (ns/day) (hour/ns) -92: Performance: 606.451 0.040 +92: Performance: 146.518 0.164 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (385 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -219282,23 +219384,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.6%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.0%. +92: Average load imbalance: 2.9%. +92: The balanceable part of the MD step is 36%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.1%. 92: 92: -92: NOTE: 30 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.8 +92: Time: 0.002 0.001 190.7 92: (ns/day) (hour/ns) -92: Performance: 725.259 0.033 +92: Performance: 730.948 0.033 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (6 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (7 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -219360,18 +219462,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 32 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.5 +92: Time: 0.002 0.001 189.3 92: (ns/day) (hour/ns) -92: Performance: 761.141 0.032 +92: Performance: 865.461 0.028 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (11 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (435 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -219437,14 +219539,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 187.4 +92: Time: 0.002 0.001 189.3 92: (ns/day) (hour/ns) -92: Performance: 752.796 0.032 +92: Performance: 796.360 0.030 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (89 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (145 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -219506,18 +219608,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 31 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.9 +92: Time: 0.001 0.001 188.2 92: (ns/day) (hour/ns) -92: Performance: 741.838 0.032 +92: Performance: 986.686 0.024 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -219584,18 +219686,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 31 % of the run time was spent communicating energies, +92: NOTE: 30 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.4 +92: Time: 0.002 0.001 188.3 92: (ns/day) (hour/ns) -92: Performance: 760.786 0.032 +92: Performance: 839.725 0.029 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (11 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -219666,14 +219768,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 188.9 +92: Time: 0.002 0.001 189.1 92: (ns/day) (hour/ns) -92: Performance: 789.039 0.030 +92: Performance: 785.712 0.031 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (27 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -219744,14 +219846,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 188.8 +92: Time: 0.002 0.001 189.5 92: (ns/day) (hour/ns) -92: Performance: 832.225 0.029 +92: Performance: 770.128 0.031 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (11 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -219807,23 +219909,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.1%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.8%. +92: Average load imbalance: 1.9%. +92: The balanceable part of the MD step is 36%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.7%. 92: 92: -92: NOTE: 29 % of the run time was spent communicating energies, +92: NOTE: 25 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.0 +92: Time: 0.002 0.001 190.3 92: (ns/day) (hour/ns) -92: Performance: 713.518 0.034 +92: Performance: 896.014 0.027 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (194 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -219878,23 +219980,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.6%. -92: The balanceable part of the MD step is 40%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.7%. +92: Average load imbalance: 2.2%. +92: The balanceable part of the MD step is 42%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.9%. 92: 92: 92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.9 +92: Time: 0.002 0.001 190.7 92: (ns/day) (hour/ns) -92: Performance: 694.304 0.035 +92: Performance: 754.887 0.032 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (7 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (6 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -219958,18 +220060,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 31 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.3 +92: Time: 0.002 0.001 190.2 92: (ns/day) (hour/ns) -92: Performance: 742.514 0.032 +92: Performance: 822.570 0.029 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (11 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -220031,18 +220133,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 31 % of the run time was spent communicating energies, +92: NOTE: 89 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.0 +92: Time: 0.015 0.008 198.3 92: (ns/day) (hour/ns) -92: Performance: 714.065 0.034 +92: Performance: 102.558 0.234 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (97 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (21 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -220106,18 +220208,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 30 % of the run time was spent communicating energies, +92: NOTE: 33 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.9 +92: Time: 0.002 0.001 192.5 92: (ns/day) (hour/ns) -92: Performance: 756.025 0.032 +92: Performance: 628.358 0.038 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -220179,18 +220281,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 30 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.0 +92: Time: 0.002 0.001 189.6 92: (ns/day) (hour/ns) -92: Performance: 710.100 0.034 +92: Performance: 792.393 0.030 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (11 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -220254,18 +220356,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 30 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.9 +92: Time: 0.001 0.001 190.0 92: (ns/day) (hour/ns) -92: Performance: 803.917 0.030 +92: Performance: 997.550 0.024 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (13 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (133 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -220327,18 +220429,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.006 0.003 196.1 +92: Time: 0.001 0.001 189.0 92: (ns/day) (hour/ns) -92: Performance: 265.270 0.090 +92: Performance: 1010.688 0.024 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (126 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (41 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -220400,18 +220502,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 30 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.5 +92: Time: 0.001 0.001 188.5 92: (ns/day) (hour/ns) -92: Performance: 807.500 0.030 +92: Performance: 997.093 0.024 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (279 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -220483,18 +220585,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 30 % of the run time was spent communicating energies, +92: NOTE: 38 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.3 +92: Time: 0.004 0.002 194.8 92: (ns/day) (hour/ns) -92: Performance: 793.068 0.030 +92: Performance: 411.830 0.058 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -220554,18 +220656,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 30 % of the run time was spent communicating energies, +92: NOTE: 31 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.3 +92: Time: 0.002 0.001 188.3 92: (ns/day) (hour/ns) -92: Performance: 793.550 0.030 +92: Performance: 744.973 0.032 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (102 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (220 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -220625,18 +220727,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 31 % of the run time was spent communicating energies, +92: NOTE: 68 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.6 +92: Time: 0.018 0.009 198.7 92: (ns/day) (hour/ns) -92: Performance: 780.821 0.031 +92: Performance: 86.617 0.277 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (24 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -220649,25 +220751,25 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1477 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1218 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (1485 ms total) +92: [==========] 37 tests from 2 test suites ran. (1230 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 1.50 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 1.24 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 257.72 sec*proc (90 tests) -IntegrationTest = 87.03 sec*proc (29 tests) -MpiTest = 190.93 sec*proc (21 tests) -QuickGpuTest = 28.53 sec*proc (23 tests) -SlowGpuTest = 208.38 sec*proc (14 tests) -SlowTest = 164.15 sec*proc (14 tests) -UnitTest = 6.54 sec*proc (47 tests) +GTest = 234.25 sec*proc (90 tests) +IntegrationTest = 106.20 sec*proc (29 tests) +MpiTest = 165.17 sec*proc (21 tests) +QuickGpuTest = 29.63 sec*proc (23 tests) +SlowGpuTest = 186.91 sec*proc (14 tests) +SlowTest = 123.89 sec*proc (14 tests) +UnitTest = 4.17 sec*proc (47 tests) -Total Test time (real) = 161.79 sec +Total Test time (real) = 128.64 sec touch build-basic dh_testdir LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.3/build/mpi/lib /usr/bin/make -j12 -C build/mpi @@ -220682,170 +220784,170 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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'/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs 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'/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o 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CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/energyterm.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwlzh.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/energyterm.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/gmx.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractoption.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 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'/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/eigensolver.cpp [ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_array.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/lock.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/pthreads.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/pthreads.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_stdio.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 0%] Built target internal_rpc_xdr -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar_neuralnetworkcompute.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 2%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwt.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 4%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/dict.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/fixpoint.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/sparsematrix.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 4%] Built target energyanalysis +[ 4%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/dict.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractsection.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 4%] Built target lmfit_objlib +[ 4%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_histogram_reweight_amd.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 4%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o 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-Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_restraint.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_alchlambda.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_gpath.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 6%] Built target pulling cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_protein.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_rotations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include 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-Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/baseversion-gen.cpp cd 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/confio.cpp @@ -221765,53 +221867,53 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF 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/build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/interactions.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/interactions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/md.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include 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-fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdmodule.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 97%] Built target gmx -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS 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-fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdmodule.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi.so.0 -o ../../lib/libgmxapi_mpi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi.so.0.4.0 ../../lib/libgmxapi_mpi.so.0 ../../lib/libgmxapi_mpi.so @@ -221824,6 +221926,10 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp/sessionresources.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp @@ -221832,10 +221938,6 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/export_system.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/export_tprfile.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp/sessionresources.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/pycontext.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/pysystem.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp @@ -221846,7 +221948,6 @@ /usr/bin/ranlib ../../../../lib/libgmxapi_extension_resources.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 97%] Built target gmxapi_extension_resources -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/pycontext_create.cpp /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" @@ -221854,7 +221955,12 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o +/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 97%] Built target gmxapi_extension_ensemblepotential /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" @@ -221862,12 +221968,8 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp/nullpotential.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 97%] Built target gmxapi_extension_ensemblepotential +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/pycontext_create.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o @@ -221899,9 +222001,9 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -221930,145 +222032,153 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis 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'/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/errhandler.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/lmfit/lmmin.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwlzh.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/mdrun.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractoption.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/energyterm.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/eigensolver.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 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CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/gmx.cpp -[ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractoption.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/bwlzh.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make 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-std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/gmx.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_malloc.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 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CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_float.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_stdio.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr_float.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/pthreads.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built target internal_rpc_xdr -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/scanner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar_neuralnetworkcompute.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/legacymodules.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/huffman.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar_neuralnetworkcompute.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/huffmem.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/matrix.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/lz77.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_abf.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/mtf.c +cd 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c 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/usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/widemuldiv.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc2.c -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/options.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_abmd.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc2.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +[ 0%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc3.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_histogram.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +[ 0%] Built target scanner +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_histogram_reweight_amd.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_meta.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_opes.cpp /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -222076,41 +222186,37 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -[ 0%] Built 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include 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src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_gpath.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_torchann.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvargrid.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT 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make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend @@ -222120,7 +222226,6 @@ /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" @@ -222128,45 +222233,37 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -[ 0%] Built target options cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/handlerestart.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/logging.cpp +/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': +/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 494 | t_nrnb* nrnb) + | ^ cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/multisim.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/printtime.cpp @@ -222939,10 +223045,6 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/checkpoint.cpp -/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': -/build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 494 | t_nrnb* nrnb) - | ^ cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem 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CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/confio.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/enxio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/enxio.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.3/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.3/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/espio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/espio.cpp @@ -223013,55 +223115,55 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/resourceassignment.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 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-I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 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-I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdsignals.cpp cd 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/session.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/particlesequencer.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include 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-I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/nblib/include 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-I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/util/setup.cpp -cd 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/build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi_d.so.0 -o ../../lib/libgmxapi_mpi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi_d.so.0.4.0 ../../lib/libgmxapi_mpi_d.so.0 ../../lib/libgmxapi_mpi_d.so @@ -223113,113 +223215,113 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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/build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs 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/build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -[ 1%] Built target tng_io_obj +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 1%] Built target internal_rpc_xdr make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 2%] Built target thread_mpi -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -[ 2%] Built target lmfit_objlib -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 0%] Built target linearalgebra +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 4%] Built target gmx_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 4%] Built target mdrun_objlib -[ 4%] Built target scanner -[ 4%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target release-version-info +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 4%] Built target energyanalysis -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -[ 5%] Built target options +[ 0%] Built target scanner +[ 1%] Built target gmx_objlib +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend +[ 1%] Built target internal_rpc_xdr +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +[ 1%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 1%] Built target release-version-info +[ 1%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 1%] Built target lmfit_objlib +[ 2%] Built target thread_mpi +[ 4%] Built target tng_io_obj +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/src/gtest-all.cc +[ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -223230,12 +223332,12 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 8%] Built target colvars_objlib -[ 8%] Built target pulling +[ 5%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +[ 8%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -223261,29 +223363,27 @@ [ 60%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 60%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 60%] Built target gmx +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" [ 60%] Built target gmxapi /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -223292,43 +223392,45 @@ /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.3/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2.top -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 61%] Built target gmxapi_extension_resources [ 61%] Built target nblib +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -[ 61%] Built target gmxapi_extension_resources -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 61%] Built target gmxapi_extension_ensemblepotential +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +[ 61%] Built target argon-forces-integration make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 61%] Built target gmxapi_extension_ensemblepotential [ 61%] Built target methane-water-integration -[ 61%] Built target argon-forces-integration Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -223345,7 +223447,7 @@ There were 2 NOTEs -Setting the LD random seed to 2046787187 +Setting the LD random seed to -1107592459 Generated 3 of the 3 non-bonded parameter combinations @@ -223376,9 +223478,9 @@ /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/depend /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest_main.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -223399,13 +223501,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/tests/test_histogram.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_histogram-test.dir/link.d "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.3/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -223461,145 +223563,151 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make 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-cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi 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/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/tests/mpitest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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'/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/energyreader.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.3/src/testutils/tests/interactivetest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" 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'/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/awh_setup.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/testsystems.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests/colvars.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/alignedallocator.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests/colvars.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 64%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/tests/xvgtest_tests.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 64%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 64%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o 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../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 64%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" @@ -223607,11 +223715,6 @@ /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/booltype.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 64%] Built target plumed_applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/bitmask128.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 66%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/energydrifttracker.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 66%] Built target testutils-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" @@ -223650,38 +223750,39 @@ /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/bonded.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 66%] Built target plumed_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp /usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o /usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 66%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/biasstate.cpp -cd 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp +[ 68%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/friction_metric.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 68%] Built target applied_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/pairs.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevin.cpp /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/position_restraints.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/exclusions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 68%] Built target nnpot_applied_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/listed_forces/tests/position_restraints.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" @@ -223689,23 +223790,25 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/defaultinitializationallocator.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" -[ 68%] Built target nbnxm-gpu-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/awh/tests/friction_metric.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" @@ -223713,15 +223816,9 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/kernelsetup.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 68%] Built target awh-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -223729,6 +223826,7 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/domdec/tests/haloexchange_mpi.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" @@ -223736,43 +223834,54 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmebsplinetest.cpp -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/langevintestrunners.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 69%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 68%] Built target domdec-test +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/inmemoryserializer.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 69%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, gmx::LJCombinationRule)': /build/reproducible-path/gromacs-2025.3/src/gromacs/nbnxm/tests/testsystem.cpp:94:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 94 | const LJCombinationRule ljCombinationRule) | ^ -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 69%] Built target domdec-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -223780,17 +223889,9 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/keyvaluetreetransform.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 69%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesolvetest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c 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src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gpu_utils/tests/devicetransfers.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true 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/build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 72%] Built target mdrunutility-test-shared +[ 72%] Built target ewald-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -223862,14 +223957,7 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/range.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/densityfit.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/scope_guard.cpp /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" @@ -223905,10 +224020,13 @@ /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/com.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 73%] Built target hardware-test +[ 73%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/dofit.cpp /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -223916,39 +224034,13 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/exponentialdistribution.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 73%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/tests/multipletimestepping.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/tests/pbcenums.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/utility/tests/template_mp.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/random/tests/tabulatednormaldistribution.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 73%] Built target pbcutil-test +[ 74%] Built target mdtypes-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/atoms.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 74%] Built target mdtypes-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/densityfittingforce.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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"CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 77%] Built target random-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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"CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 78%] Built target utility-test +[ 76%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/bootstrap_loadstore.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 76%] Built target options-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 78%] Built target table-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 80%] Built target pull-test +[ 78%] Built target compat-test /usr/bin/make -f 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/topology/tests/mtop.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/math/tests/optimization.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 80%] Built target compat-test +[ 80%] Built target pull-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_chi.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -224111,12 +224224,13 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxana/tests/gmx_chi.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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C++14 in GCC 10.1 + 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 80%] Built target topology-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_vector_operations.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd4.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/genion.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': -/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) - | ^~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 80%] Built target gmxana-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -224162,6 +224272,9 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -224169,17 +224282,6 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/correlationfunctions/tests/autocorr.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd_vector_operations.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 80%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/datatest.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/mock_datamodule.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 81%] Built target correlations-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" @@ -224265,8 +224353,14 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 81%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/simd/tests/simd4_vector_operations.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/trjconv.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/setstarttime.cpp /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" @@ -224274,14 +224368,12 @@ /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/tests/nbsearch.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 84%] Built target tool-test-with-leaks -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/confio.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/tools/tests/convert-tpr.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 85%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/filemd5.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/tests/poscalc.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/readir.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/setatoms.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -224315,8 +224405,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -224324,18 +224418,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 86%] Built target coordinateio-test +[ 85%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -224343,8 +224433,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/checkpoint.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" 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../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem 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-MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/exactcontinuation.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF CMakeFiles/fileio-test.dir/matio.cpp.o.d -o CMakeFiles/fileio-test.dir/matio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/matio.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/outputfiles.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/gmxpreprocess/tests/solvate.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/tests/selectionoption.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" @@ -224352,17 +224445,26 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/trajectory_writing.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/coordinateio/tests/testmodule.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 88%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/initialconstraints.cpp +[ 86%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/mrcdensitymapheader.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/ewaldsurfaceterm.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 88%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -224396,11 +224498,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simple_mdrun.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 88%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -224428,8 +224529,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 88%] Built target selection-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/xvgio.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 89%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -224437,18 +224545,9 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem 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-cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/readinp.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 89%] Built target minimize-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/fileio/tests/timecontrol.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 89%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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'/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 89%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 89%] Built target mdrun-tpi-test @@ -224479,22 +224581,22 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/multisimtest.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 89%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/replicaexchange.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pmetest.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -224503,17 +224605,14 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 90%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -224521,8 +224620,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 90%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -224530,35 +224631,37 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/expandedensemble.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 90%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 90%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 92%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +[ 90%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 92%] Built target mdrun-mpi-pme-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 92%] Built target fileio-test +[ 92%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -224566,9 +224669,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/pull_rotation.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 92%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -224576,12 +224676,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/freeenergy.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 93%] Built target mdrun-coordination-coupling-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -224589,13 +224683,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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"CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 93%] Built target mdrun-coordination-basic-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake "--color=" @@ -224611,11 +224710,9 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/context.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/restraint.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 93%] Built target mdrun-coordination-constraints-test +[ 93%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -224623,6 +224720,7 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests/workflow.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" @@ -224630,6 +224728,24 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/workflow/tests/workflow.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 93%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 93%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 93%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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/build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -224637,38 +224753,11 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/status.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 93%] Built target mdrun-rotation-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 94%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/status.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 94%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 94%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 94%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" @@ -224676,11 +224765,19 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 94%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/interactions.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat 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94%] Built target mdrun-vsites-test +[ 94%] Built target workflow-details-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/system.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 94%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -224688,30 +224785,29 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/tpr.cpp -/usr/bin/mpicxx -g -O2 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../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 94%] Built target workflow-details-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include 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/build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include 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-Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbkernelsystem.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 94%] Built target gmxapi-test +[ 94%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include 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/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests 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-I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include 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api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/molecules.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -224719,25 +224815,14 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/bondtypes.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/gmxcalculator.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 94%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/simstate.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbnxmsetup.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-mpi-test.dir/link.d "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 94%] Built target gmxapi-mpi-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests/version.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 94%] Built target nblib-tpr-test @@ -224748,8 +224833,33 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 94%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 94%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/typetests.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-mpi-test.dir/link.d "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 94%] Built target gmxapi-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/tests/virials.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/conversions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 94%] Built target nblib-util-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -224757,11 +224867,6 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 96%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem 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CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -224776,10 +224893,8 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -224787,13 +224902,8 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include 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-I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 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-isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 96%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -224801,6 +224911,8 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/analysisdata.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -224808,53 +224920,38 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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-DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include 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-I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/average.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 96%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/angle.cpp +[ 96%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/nblib/tests -I/build/reproducible-path/gromacs-2025.3/api/nblib/include -I/build/reproducible-path/gromacs-2025.3/api/nblib -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/nblib/listed_forces/tests/calculator.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 96%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/analysisdata/tests/histogram.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 96%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 97%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/commandline/tests/pargs.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/hbond.cpp /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -224864,10 +224961,19 @@ make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [ 97%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/gyrate.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/hbond.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 97%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" 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/build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/msd.cpp cd 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/build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/pairdist.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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"CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 97%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/sasa.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest 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-DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/unionfind.cpp +cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/testutils/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 97%] Built target commandline-test -cd /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 97%] Built target nblib-listed-forces-test +[ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -224956,7 +225058,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1075089426 +1: Setting the LD random seed to -470091025 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -224980,11 +225082,14 @@ 1: 1: Writing final coordinates. 1: +1: NOTE: 47 % of the run time was spent in pair search, +1: you might want to increase nstlist (this has no effect on accuracy) +1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.5 +1: Time: 0.137 0.069 199.2 1: (ns/day) (hour/ns) -1: Performance: 436.727 0.055 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (272 ms) +1: Performance: 7.368 3.257 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (466 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -225016,7 +225121,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 900054367 +1: Setting the LD random seed to -135299537 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -225041,9 +225146,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 188.1 +1: Time: 0.001 0.001 188.4 1: (ns/day) (hour/ns) -1: Performance: 653.746 0.037 +1: Performance: 851.731 0.028 1: [ OK ] GmxApiTest.RunnerBasicMD (237 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 @@ -225080,7 +225185,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -17368065 +1: Setting the LD random seed to -1744896321 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -225105,9 +225210,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.4 +1: Time: 0.002 0.001 193.8 1: (ns/day) (hour/ns) -1: Performance: 3262.415 0.007 +1: Performance: 2769.436 0.009 1: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -225125,10 +225230,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.6 +1: Time: 0.002 0.001 192.5 1: (ns/day) (hour/ns) -1: Performance: 3476.044 0.007 -1: [ OK ] GmxApiTest.RunnerReinitialize (219 ms) +1: Performance: 3497.309 0.007 +1: [ OK ] GmxApiTest.RunnerReinitialize (228 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -225160,7 +225265,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1654915074 +1: Setting the LD random seed to -1007042711 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -225185,9 +225290,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 189.2 +1: Time: 0.002 0.001 190.1 1: (ns/day) (hour/ns) -1: Performance: 657.593 0.036 +1: Performance: 555.274 0.043 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -225226,11 +225331,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 191.9 +1: Time: 0.009 0.004 197.4 1: (ns/day) (hour/ns) -1: Performance: 764.626 0.031 +1: Performance: 117.566 0.204 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (211 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (266 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -225264,7 +225369,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -67118086 +1: Setting the LD random seed to 1184251387 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -225288,10 +225393,13 @@ 1: 1: Writing final coordinates. 1: +1: NOTE: 10 % of the run time was spent in pair search, +1: you might want to increase nstlist (this has no effect on accuracy) +1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 190.6 +1: Time: 0.001 0.001 189.2 1: (ns/day) (hour/ns) -1: Performance: 1060.199 0.023 +1: Performance: 1169.126 0.021 1: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -225311,8 +225419,8 @@ 1: Core t (s) Wall t (s) (%) 1: Time: 0.001 0.001 187.6 1: (ns/day) (hour/ns) -1: Performance: 557.095 0.043 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (176 ms) +1: Performance: 531.373 0.045 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (255 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -225331,7 +225439,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -5505 +1: Setting the LD random seed to -2163738 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -225352,17 +225460,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (167 ms) +1: [ OK ] GmxApiTest.SystemConstruction (238 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (1284 ms total) +1: [----------] 9 tests from GmxApiTest (1693 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (1292 ms total) +1: [==========] 9 tests from 1 test suite ran. (1704 ms total) 1: [ PASSED ] 9 tests. - 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.40 sec + 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.83 sec test 2 Start 2: GmxapiMpiTests @@ -225373,30 +225481,22 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (52 ms) +2: [ OK ] GmxApiTest.AllContext (27 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (35 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (11 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (6 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (10 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -1621111299 -2: Setting the LD random seed to -877544961 +2: Setting the LD random seed to -1074856673 +2: Setting the LD random seed to -226492930 2: -2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: -2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generated 331705 of the 331705 non-bonded parameter combinations 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -225422,21 +225522,13 @@ 2: 2: There were 2 NOTEs 2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. -2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. +2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: There were 2 NOTEs +2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: @@ -225448,12 +225540,28 @@ 2: 2: This run will generate roughly 0 Mb of data 2: +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. +2: +2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data @@ -225473,21 +225581,21 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 22 % of the run time was spent in domain decomposition, -2: 7 % of the run time was spent in pair search, +2: NOTE: 51 % of the run time was spent in domain decomposition, +2: 6 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 7 % of the run time was spent communicating energies, +2: NOTE: 13 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.121 0.030 399.2 +2: Time: 0.141 0.035 399.3 2: (ns/day) (hour/ns) -2: Performance: 16.646 1.442 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (337 ms) +2: Performance: 14.331 1.675 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (373 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to 1593112527 -2: Setting the LD random seed to -1150555771 +2: Setting the LD random seed to -134218987 +2: Setting the LD random seed to 1068891771 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -225503,14 +225611,6 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -225537,6 +225637,14 @@ 2: 2: This run will generate roughly 0 Mb of data 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -225545,6 +225653,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -225554,14 +225670,6 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -225578,24 +225686,27 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 25 % of the run time was spent in domain decomposition, -2: 17 % of the run time was spent in pair search, +2: NOTE: 32 % of the run time was spent in domain decomposition, +2: 3 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: +2: NOTE: 25 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.116 0.029 399.1 +2: Time: 0.004 0.001 377.9 2: (ns/day) (hour/ns) -2: Performance: 17.412 1.378 -2: [ OK ] GmxApiTest.RunnerBasicMD (278 ms) +2: Performance: 475.345 0.050 +2: [ OK ] GmxApiTest.RunnerBasicMD (269 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to -145240885 -2: Setting the LD random seed to -1300236290 +2: Setting the LD random seed to -704709 +2: Setting the LD random seed to -172253387 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -225607,6 +225718,12 @@ 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -225615,11 +225732,7 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: @@ -225627,8 +225740,6 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: This run will generate roughly 0 Mb of data 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: @@ -225688,10 +225799,13 @@ 2: 2: Writing final coordinates. 2: +2: NOTE: 22 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.415 0.104 399.8 +2: Time: 0.004 0.001 383.3 2: (ns/day) (hour/ns) -2: Performance: 34.155 0.703 +2: Performance: 3152.400 0.008 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -225708,14 +225822,17 @@ 2: 2: Writing final coordinates. 2: +2: NOTE: 24 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.383 0.096 399.7 +2: Time: 0.005 0.001 383.6 2: (ns/day) (hour/ns) -2: Performance: 36.965 0.649 -2: [ OK ] GmxApiTest.RunnerReinitialize (450 ms) +2: Performance: 2939.497 0.008 +2: [ OK ] GmxApiTest.RunnerReinitialize (259 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to -1212695729 -2: Setting the LD random seed to 945286831 +2: Setting the LD random seed to -2014710785 +2: Setting the LD random seed to 2113371879 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -225745,24 +225862,24 @@ 2: 2: 2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: There were 2 NOTEs -2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: @@ -225806,21 +225923,23 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 22 % of the run time was spent in domain decomposition, -2: 11 % of the run time was spent in pair search, +2: NOTE: 10 % of the run time was spent in domain decomposition, +2: 4 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: +2: NOTE: 33 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.105 0.026 399.1 +2: Time: 0.003 0.001 369.8 2: (ns/day) (hour/ns) -2: Performance: 19.211 1.249 +2: Performance: 670.572 0.036 2: trr version: GMX_trn_file trr version: GMX_trn_file (single precision) -2: (single precision) -2: 2: 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: Setting nsteps to 4 -2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +2: (single precision) +2: 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -225838,13 +225957,15 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: +2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps -2: Step to be made during run 2 -2: Runtime for the run 0.00390625 ps -2: Run end step 2 -2: Run end time 0.00390625 ps +2: Step to be made during run 4 +2: Runtime for the run 0.0078125 ps +2: Run end step 4 +2: Run end time 0.0078125 ps 2: 2: 2: Output file: @@ -225855,7 +225976,6 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: Setting nsteps to 4 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -225872,21 +225992,21 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 36 % of the run time was spent communicating energies, +2: NOTE: 37 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.002 0.001 373.2 +2: Time: 0.002 0.001 376.5 2: (ns/day) (hour/ns) -2: Performance: 766.420 0.031 +2: Performance: 870.767 0.028 2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (279 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (281 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to 1758981981 -2: Setting the LD random seed to -554189121 +2: Setting the LD random seed to -405798981 +2: Setting the LD random seed to 1073210815 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -225902,6 +226022,14 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -225918,24 +226046,6 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: This run will generate roughly 0 Mb of data -2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -225961,6 +226071,16 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data +2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 2: @@ -225980,22 +226100,22 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 15.0%. -2: The balanceable part of the MD step is 9%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 1.3%. +2: Average load imbalance: 12.0%. +2: The balanceable part of the MD step is 8%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 0.9%. 2: 2: -2: NOTE: 22 % of the run time was spent in domain decomposition, -2: 8 % of the run time was spent in pair search, +2: NOTE: 23 % of the run time was spent in domain decomposition, +2: 7 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 26 % of the run time was spent communicating energies, +2: NOTE: 28 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.004 0.001 380.3 +2: Time: 0.005 0.001 383.8 2: (ns/day) (hour/ns) -2: Performance: 747.007 0.032 +2: Performance: 658.715 0.036 2: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -226015,22 +226135,26 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 12.8%. -2: The balanceable part of the MD step is 8%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 1.0%. +2: Average load imbalance: 11.1%. +2: The balanceable part of the MD step is 7%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 0.8%. +2: 2: +2: NOTE: 22 % of the run time was spent in domain decomposition, +2: 6 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 46 % of the run time was spent communicating energies, +2: NOTE: 28 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.016 0.004 390.9 +2: Time: 0.003 0.001 374.1 2: (ns/day) (hour/ns) -2: Performance: 84.725 0.283 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (260 ms) +2: Performance: 428.898 0.056 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (271 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to 855035809 -2: Setting the LD random seed to -17645666 +2: Setting the LD random seed to 2130377982 +2: Setting the LD random seed to 2138025831 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226046,14 +226170,6 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226080,6 +226196,14 @@ 2: 2: This run will generate roughly 0 Mb of data 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226088,6 +226212,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226096,26 +226228,18 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: 2: This run will generate roughly 0 Mb of data -2: -2: There were 2 NOTEs -2: [ OK ] GmxApiTest.SystemConstruction (230 ms) +2: [ OK ] GmxApiTest.SystemConstruction (260 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (1951 ms total) +2: [----------] 13 tests from GmxApiTest (1775 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (2009 ms total) +2: [==========] 13 tests from 1 test suite ran. (1796 ms total) 2: [ PASSED ] 13 tests. - 2/96 Test #2: GmxapiMpiTests ............................... Passed 2.29 sec + 2/96 Test #2: GmxapiMpiTests ............................... Passed 2.08 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -226143,7 +226267,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -579371073 +3: Setting the LD random seed to -4198403 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -226164,7 +226288,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (224 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (234 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -226183,7 +226307,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -1812645378 +3: Setting the LD random seed to -1409339601 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -226204,11 +226328,11 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (211 ms) -3: [----------] 2 tests from GmxApiTest (436 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (207 ms) +3: [----------] 2 tests from GmxApiTest (442 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (440 ms total) +3: [==========] 2 tests from 1 test suite ran. (446 ms total) 3: [ PASSED ] 2 tests. 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.53 sec test 4 @@ -226221,8 +226345,8 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -22153249 -4: Setting the LD random seed to 2132737901 +4: Setting the LD random seed to -1476558853 +4: Setting the LD random seed to -1386303879 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -226238,14 +226362,6 @@ 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: -4: Excluding 2 bonded neighbours molecule type 'SOL' -4: -4: Excluding 3 bonded neighbours molecule type 'methane' -4: -4: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' -4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226272,6 +226388,14 @@ 4: 4: This run will generate roughly 0 Mb of data 4: +4: Generated 331705 of the 331705 1-4 parameter combinations +4: +4: Excluding 2 bonded neighbours molecule type 'SOL' +4: +4: Excluding 3 bonded neighbours molecule type 'methane' +4: +4: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc_and_methane.gro' +4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226280,6 +226404,13 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: @@ -226288,25 +226419,18 @@ 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: 4: 4: This run will generate roughly 0 Mb of data -4: -4: There were 2 NOTEs -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (286 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (322 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to -2365185 -4: Setting the LD random seed to -2689025 +4: Setting the LD random seed to 2144074235 +4: Setting the LD random seed to 1460560382 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 -4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -226340,6 +226464,16 @@ 4: 4: There were 2 NOTEs 4: +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data +4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226348,14 +226482,6 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226366,22 +226492,20 @@ 4: 4: This run will generate roughly 0 Mb of data 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. 4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: -4: This run will generate roughly 0 Mb of data -4: [ OK ] GmxApiTest.CreateApiWorkflow (230 ms) -4: [----------] 2 tests from GmxApiTest (517 ms total) +4: There were 2 NOTEs +4: [ OK ] GmxApiTest.CreateApiWorkflow (237 ms) +4: [----------] 2 tests from GmxApiTest (559 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (531 ms total) +4: [==========] 2 tests from 1 test suite ran. (599 ms total) 4: [ PASSED ] 2 tests. - 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.70 sec + 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.78 sec test 5 Start 5: NbLibListedForcesTests @@ -226400,14 +226524,14 @@ 5: [ RUN ] NBlibTest.ListedForceBuffer 5: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 5: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct -5: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (1 ms) +5: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) 5: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 5: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (3 ms) 5: [ RUN ] NBlibTest.EndToEndListedComparison -5: [ OK ] NBlibTest.EndToEndListedComparison (2 ms) +5: [ OK ] NBlibTest.EndToEndListedComparison (3 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (17 ms) -5: [----------] 8 tests from NBlibTest (24 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (11 ms) +5: [----------] 8 tests from NBlibTest (20 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -226423,7 +226547,7 @@ 5: [ RUN ] ThreeCenter.ListedForcesG96AngleTest 5: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest -5: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (5 ms) +5: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest 5: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest @@ -226434,7 +226558,7 @@ 5: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 5: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -5: [----------] 7 tests from ThreeCenter (7 ms total) +5: [----------] 7 tests from ThreeCenter (2 ms total) 5: 5: [----------] 5 tests from TwoCenter 5: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -226460,12 +226584,12 @@ 5: [ OK ] ListedExampleData.CanReduceForces (0 ms) 5: [ RUN ] ListedExampleData.CanReduceEnergies 5: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -5: [----------] 5 tests from ListedExampleData (1 ms total) +5: [----------] 5 tests from ListedExampleData (2 ms total) 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (15 ms) -5: [----------] 1 test from LinearChainDataFixture (15 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (0 ms) +5: [----------] 1 test from LinearChainDataFixture (4 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -226545,9 +226669,9 @@ 5: [----------] 1 test from ListedTransformations (1 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (53 ms total) +5: [==========] 44 tests from 22 test suites ran. (35 ms total) 5: [ PASSED ] 44 tests. - 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.14 sec + 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.12 sec test 6 Start 6: NbLibSamplesTestArgon @@ -226558,7 +226682,7 @@ 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.07 sec + 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.08 sec test 7 Start 7: NbLibSamplesTestMethaneWater @@ -226567,7 +226691,7 @@ 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324894 z -80.600098 - 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.06 sec + 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.08 sec test 8 Start 8: NbLibUtilTests @@ -226585,14 +226709,14 @@ 8: [ OK ] NBlibTest.checkNumericValuesHasInf (0 ms) 8: [ RUN ] NBlibTest.GeneratedVelocitiesAreCorrect 8: Velocities were taken from a Maxwell distribution at 300 K -8: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (6 ms) +8: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (0 ms) 8: [ RUN ] NBlibTest.generateVelocitySize 8: Velocities were taken from a Maxwell distribution at 300 K 8: [ OK ] NBlibTest.generateVelocitySize (0 ms) 8: [ RUN ] NBlibTest.generateVelocityCheckNumbers 8: Velocities were taken from a Maxwell distribution at 300 K 8: [ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms) -8: [----------] 6 tests from NBlibTest (7 ms total) +8: [----------] 6 tests from NBlibTest (1 ms total) 8: 8: [----------] 10 tests from NblibTraitsUtils 8: [ RUN ] NblibTraitsUtils.FuseTwo @@ -226618,7 +226742,7 @@ 8: [----------] 10 tests from NblibTraitsUtils (0 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 16 tests from 2 test suites ran. (7 ms total) +8: [==========] 16 tests from 2 test suites ran. (2 ms total) 8: [ PASSED ] 16 tests. 8/96 Test #8: NbLibUtilTests ............................... Passed 0.08 sec test 9 @@ -226669,7 +226793,7 @@ 9: [ RUN ] NBlibTest.AtWorks 9: [ OK ] NBlibTest.AtWorks (0 ms) 9: [ RUN ] NBlibTest.AtThrows -9: [ OK ] NBlibTest.AtThrows (5 ms) +9: [ OK ] NBlibTest.AtThrows (0 ms) 9: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 9: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 9: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass @@ -226714,7 +226838,7 @@ 9: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 9: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 9: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -9: [----------] 41 tests from NBlibTest (7 ms total) +9: [----------] 41 tests from NBlibTest (6 ms total) 9: 9: [----------] 15 tests from NbnxmSetupTest 9: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -226755,9 +226879,9 @@ 9: [----------] 1 test from VirialsTest (0 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 57 tests from 3 test suites ran. (8 ms total) +9: [==========] 57 tests from 3 test suites ran. (6 ms total) 9: [ PASSED ] 57 tests. - 9/96 Test #9: NbLibSetupTests .............................. Passed 0.09 sec + 9/96 Test #9: NbLibSetupTests .............................. Passed 0.10 sec test 10 Start 10: NbLibTprTests @@ -226848,7 +226972,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (7 ms) +10: [ OK ] TprReaderTest.Spc2Reads (11 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -226884,7 +227008,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (8 ms) +10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (4 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -226920,13 +227044,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (4 ms) -10: [----------] 4 tests from TprReaderTest (32 ms total) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (12 ms) +10: [----------] 4 tests from TprReaderTest (44 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (37 ms total) +10: [==========] 4 tests from 1 test suite ran. (53 ms total) 10: [ PASSED ] 4 tests. -10/96 Test #10: NbLibTprTests ................................ Passed 0.11 sec +10/96 Test #10: NbLibTprTests ................................ Passed 0.13 sec test 11 Start 11: NbLibIntegrationTests @@ -226937,11 +227061,11 @@ 11: [----------] Global test environment set-up. 11: [----------] 20 tests from NBlibTest 11: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) 11: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 11: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect -11: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) +11: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (1 ms) 11: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect 11: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect @@ -226976,12 +227100,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (6 ms total) +11: [----------] 20 tests from NBlibTest (7 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (6 ms total) +11: [==========] 20 tests from 1 test suite ran. (7 ms total) 11: [ PASSED ] 20 tests. -11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.09 sec +11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.11 sec test 12 Start 12: NbLibIntegratorTests @@ -227009,7 +227133,7 @@ 13: [----------] Global test environment set-up. 13: [----------] 10 tests from InteractiveTestHelperTest 13: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (4 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -227028,7 +227152,7 @@ 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (8 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (5 ms total) 13: 13: [----------] 10 tests from NameOfTestFromTupleTest 13: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -227132,12 +227256,12 @@ 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (4 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 37 tests from ReferenceDataTest (3 ms total) +13: [----------] 37 tests from ReferenceDataTest (7 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -227179,9 +227303,9 @@ 13: [----------] 4 tests from XvgTests (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 75 tests from 7 test suites ran. (12 ms total) +13: [==========] 75 tests from 7 test suites ran. (15 ms total) 13: [ PASSED ] 75 tests. -13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.09 sec +13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.10 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -227198,7 +227322,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.17 sec +14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.16 sec test 15 Start 15: UtilityUnitTests @@ -227862,14 +227986,14 @@ 15: 15: [----------] 4 tests from KeyValueTreeSerializerTest 15: [ RUN ] KeyValueTreeSerializerTest.EmptyTree -15: [ OK ] KeyValueTreeSerializerTest.EmptyTree (1 ms) +15: [ OK ] KeyValueTreeSerializerTest.EmptyTree (2 ms) 15: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 15: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -15: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (3 ms) +15: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 15: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -15: [----------] 4 tests from KeyValueTreeSerializerTest (5 ms total) +15: [----------] 4 tests from KeyValueTreeSerializerTest (3 ms total) 15: 15: [----------] 7 tests from TreeValueTransformTest 15: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -227890,8 +228014,8 @@ 15: 15: [----------] 1 test from TreeValueTransformErrorTest 15: [ RUN ] TreeValueTransformErrorTest.ConversionError -15: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) -15: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) +15: [ OK ] TreeValueTransformErrorTest.ConversionError (1 ms) +15: [----------] 1 test from TreeValueTransformErrorTest (1 ms total) 15: 15: [----------] 9 tests from ListOfLists 15: [ RUN ] ListOfLists.EmptyListOfListsWorks @@ -227929,7 +228053,7 @@ 15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (2 ms total) +15: [----------] 7 tests from LoggerTest (6 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -228095,7 +228219,7 @@ 15: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 15: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 15: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -15: [----------] 10 tests from TextLineWrapperTest (2 ms total) +15: [----------] 10 tests from TextLineWrapperTest (1 ms total) 15: 15: [----------] 1 test from CompileTimeStringJoin 15: [ RUN ] CompileTimeStringJoin.Works @@ -228223,7 +228347,7 @@ 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -15: [----------] 11 tests from WithInputPaths/PathSearchTest (3 ms total) +15: [----------] 11 tests from WithInputPaths/PathSearchTest (2 ms total) 15: 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -228243,7 +228367,7 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 420 tests from 65 test suites ran. (22 ms total) +15: [==========] 420 tests from 65 test suites ran. (23 ms total) 15: [ PASSED ] 420 tests. 15: 15: YOU HAVE 1 DISABLED TEST @@ -228267,7 +228391,7 @@ 16: [----------] Global test environment tear-down 16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.18 sec +16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.20 sec test 17 Start 17: GmxlibTests @@ -228278,7 +228402,7 @@ 17: [----------] Global test environment set-up. 17: [----------] 72 tests from NBInteraction/NonbondedFepTest 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (1 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 @@ -228421,7 +228545,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (37 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (27 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -228436,12 +228560,12 @@ 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (2 ms total) +17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (39 ms total) +17: [==========] 78 tests from 2 test suites ran. (35 ms total) 17: [ PASSED ] 78 tests. -17/96 Test #17: GmxlibTests .................................. Passed 0.13 sec +17/96 Test #17: GmxlibTests .................................. Passed 0.19 sec test 18 Start 18: MdlibUnitTest @@ -228480,7 +228604,7 @@ 18: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox 18: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 18: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew -18: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (4 ms) +18: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 18: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX 18: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 18: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY @@ -228489,7 +228613,7 @@ 18: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 18: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 18: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -18: [----------] 6 tests from CalcvirTest (7 ms total) +18: [----------] 6 tests from CalcvirTest (9 ms total) 18: 18: [----------] 2 tests from PrEbinTest 18: [ RUN ] PrEbinTest.HandlesAverages @@ -228567,12 +228691,12 @@ 18: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 18: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 18: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -18: [----------] 13 tests from UpdateGroupsTest (0 ms total) +18: [----------] 13 tests from UpdateGroupsTest (1 ms total) 18: 18: [----------] 1 test from UpdateGroupsCog 18: [ RUN ] UpdateGroupsCog.ComputesCogs -18: [ OK ] UpdateGroupsCog.ComputesCogs (1 ms) -18: [----------] 1 test from UpdateGroupsCog (1 ms total) +18: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) +18: [----------] 1 test from UpdateGroupsCog (0 ms total) 18: 18: [----------] 2 tests from WholeMoleculeTransform 18: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -228583,7 +228707,7 @@ 18: 18: [----------] 28 tests from WithParameters/ConstraintsTest 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (2 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 @@ -228609,7 +228733,7 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (11 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (12 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (8 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -228638,12 +228762,12 @@ 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -18: [----------] 28 tests from WithParameters/ConstraintsTest (31 ms total) +18: [----------] 28 tests from WithParameters/ConstraintsTest (30 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (5 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) @@ -228654,25 +228778,25 @@ 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (10 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (9 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (2 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (6 ms) 18: [----------] 11 tests from WithParameters/EnergyOutputTest (36 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple @@ -228724,7 +228848,7 @@ 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) +18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (1 ms total) 18: 18: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -228857,7 +228981,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (7 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -228867,7 +228991,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 @@ -228876,7 +229000,7 @@ 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (2 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (32 ms total) +18: [----------] 16 tests from WithParameters/LeapFrogTest (29 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -229159,7 +229283,7 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (34 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (38 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -229442,7 +229566,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (38 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (39 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -229725,7 +229849,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (35 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (39 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -230008,7 +230132,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (30 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (38 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -230072,7 +230196,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 -18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (1 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 @@ -230291,7 +230415,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (33 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (22 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -230574,7 +230698,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (36 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (23 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -230594,21 +230718,21 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (1 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) -18: [----------] 13 tests from WithParameters/SettleTest (12 ms total) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) +18: [----------] 13 tests from WithParameters/SettleTest (7 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 1032 tests from 27 test suites ran. (338 ms total) +18: [==========] 1032 tests from 27 test suites ran. (328 ms total) 18: [ PASSED ] 1032 tests. -18/96 Test #18: MdlibUnitTest ................................ Passed 0.47 sec +18/96 Test #18: MdlibUnitTest ................................ Passed 0.46 sec test 19 Start 19: AwhTest @@ -230628,8 +230752,8 @@ 19: 19: [----------] 1 test from BiasTest 19: [ RUN ] BiasTest.DetectsCovering -19: [ OK ] BiasTest.DetectsCovering (6 ms) -19: [----------] 1 test from BiasTest (6 ms total) +19: [ OK ] BiasTest.DetectsCovering (5 ms) +19: [----------] 1 test from BiasTest (5 ms total) 19: 19: [----------] 1 test from biasGridTest 19: [ RUN ] biasGridTest.neighborhood @@ -230640,8 +230764,8 @@ 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering 19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy -19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -19: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (1 ms) +19: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -230655,19 +230779,19 @@ 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 -19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) +19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (4 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (8 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (10 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 -19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) +19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (1 ms) 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -19: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) +19: [----------] 2 tests from WithParameters/BiasStateTest (1 ms total) 19: 19: [----------] 1 test from WithParameters/UserInputTest 19: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 @@ -230678,26 +230802,26 @@ 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (6 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (5 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (5 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (22 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (18 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (17 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (20 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (15 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (63 ms total) +19: [==========] 25 tests from 9 test suites ran. (56 ms total) 19: [ PASSED ] 25 tests. -19/96 Test #19: AwhTest ...................................... Passed 0.15 sec +19/96 Test #19: AwhTest ...................................... Passed 0.14 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -230708,10 +230832,10 @@ 20: [----------] Global test environment set-up. 20: [----------] 2 tests from DensityFittingTest 20: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows -20: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) +20: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (2 ms) 20: [ RUN ] DensityFittingTest.SingleAtom 20: [ OK ] DensityFittingTest.SingleAtom (0 ms) -20: [----------] 2 tests from DensityFittingTest (1 ms total) +20: [----------] 2 tests from DensityFittingTest (3 ms total) 20: 20: [----------] 7 tests from DensityFittingAmplitudeLookupTest 20: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -230752,12 +230876,12 @@ 20: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 20: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 20: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -20: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) +20: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 18 tests from 4 test suites ran. (2 ms total) +20: [==========] 18 tests from 4 test suites ran. (5 ms total) 20: [ PASSED ] 18 tests. -20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.08 sec +20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.09 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -230770,10 +230894,10 @@ 21: [ RUN ] QMMMInputGeneratorTest.CanConstruct 21: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) 21: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink -21: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) +21: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (4 ms) 21: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink -21: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (6 ms) -21: [----------] 3 tests from QMMMInputGeneratorTest (7 ms total) +21: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) +21: [----------] 3 tests from QMMMInputGeneratorTest (5 ms total) 21: 21: [----------] 7 tests from QMMMTopologyPreprocessorTest 21: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -230802,7 +230926,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -70320257 +21: Setting the LD random seed to -1140884618 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -230815,7 +230939,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (14 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -230840,7 +230964,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -545327684 +21: Setting the LD random seed to -287473794 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -230853,7 +230977,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -230878,7 +231002,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -1625162977 +21: Setting the LD random seed to -1083736067 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -230916,7 +231040,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -22020625 +21: Setting the LD random seed to -276842625 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -230938,7 +231062,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (12 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (11 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -230974,7 +231098,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -34013319 +21: Setting the LD random seed to -432275474 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -231022,7 +231146,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -21: Setting the LD random seed to -1013449217 +21: Setting the LD random seed to -419579297 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -231036,8 +231160,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (53 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (41 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -231058,7 +231182,7 @@ 21: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 21: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 21: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -21: [----------] 9 tests from QMMMOptionsTest (3 ms total) +21: [----------] 9 tests from QMMMOptionsTest (4 ms total) 21: 21: [----------] 1 test from QMMMForceProviderTest 21: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -231071,9 +231195,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (64 ms total) +21: [==========] 21 tests from 5 test suites ran. (52 ms total) 21: [ PASSED ] 21 tests. -21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.14 sec +21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.12 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -231085,7 +231209,7 @@ 22: [----------] 1 test from ColvarsTest 22: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows 22: [ OK ] ColvarsTest.ForceProviderLackingInputThrows (0 ms) -22: [----------] 1 test from ColvarsTest (0 ms total) +22: [----------] 1 test from ColvarsTest (1 ms total) 22: 22: [----------] 6 tests from ColvarsOptionsTest 22: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive @@ -231120,7 +231244,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -540098634 +22: Setting the LD random seed to -1838594 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231133,10 +231257,10 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (13 ms) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (29 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -22: [----------] 6 tests from ColvarsOptionsTest (14 ms total) +22: [----------] 6 tests from ColvarsOptionsTest (33 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -231163,7 +231287,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -1753311253 +22: Setting the LD random seed to -1140953201 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231176,7 +231300,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -231201,7 +231325,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -212142097 +22: Setting the LD random seed to 2126405631 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231214,7 +231338,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (9 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -231239,7 +231363,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -69 +22: Setting the LD random seed to 1798962139 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231277,7 +231401,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -84947235 +22: Setting the LD random seed to -33583631 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231290,12 +231414,12 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (21 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (6 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (17 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot -22: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (0 ms) +22: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (1 ms) 22: [ RUN ] ColvarsForceProviderTest.SimpleInputs 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: @@ -231320,7 +231444,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -276857287 +22: Setting the LD random seed to -1651116433 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231358,7 +231482,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to 2111304696 +22: Setting the LD random seed to 1525415423 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231371,7 +231495,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (2 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -231396,7 +231520,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to -1342472450 +22: Setting the LD random seed to -63496897 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231434,7 +231558,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -22: Setting the LD random seed to 2130050939 +22: Setting the LD random seed to -102113541 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -231456,13 +231580,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (23 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (47 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (28 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (52 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (84 ms total) +22: [==========] 16 tests from 4 test suites ran. (105 ms total) 22: [ PASSED ] 16 tests. -22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.17 sec +22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.18 sec test 23 Start 23: PlumedAppliedForcesUnitTests @@ -231477,7 +231601,7 @@ 23: [ RUN ] PlumedOptionsTest.setTimeStep 23: [ OK ] PlumedOptionsTest.setTimeStep (0 ms) 23: [ RUN ] PlumedOptionsTest.setStartingBehavior -23: [ OK ] PlumedOptionsTest.setStartingBehavior (3 ms) +23: [ OK ] PlumedOptionsTest.setStartingBehavior (0 ms) 23: [ RUN ] PlumedOptionsTest.setPlumedFile 23: [ OK ] PlumedOptionsTest.setPlumedFile (0 ms) 23: [ RUN ] PlumedOptionsTest.setPlumedFileNotSet @@ -231612,7 +231736,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -23: Setting the LD random seed to -67108929 +23: Setting the LD random seed to -1342277890 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -231625,7 +231749,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -282979 +23: Setting the LD random seed to 1878519039 23: 23: Generated 3 of the 3 non-bonded parameter combinations 23: @@ -231645,7 +231769,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -981737602 +23: Setting the LD random seed to -808059322 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -231665,7 +231789,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 2133843710 +23: Setting the LD random seed to -1092751397 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -231683,7 +231807,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -704654859 +23: Setting the LD random seed to -205586713 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -231695,7 +231819,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 2139095012 +23: Setting the LD random seed to -16859259 23: 23: Generated 331705 of the 331705 non-bonded parameter combinations 23: @@ -231720,13 +231844,13 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] PlumedOptionsTest.setTopology (268 ms) -23: [----------] 8 tests from PlumedOptionsTest (274 ms total) +23: [ OK ] PlumedOptionsTest.setTopology (253 ms) +23: [----------] 8 tests from PlumedOptionsTest (255 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 8 tests from 1 test suite ran. (274 ms total) +23: [==========] 8 tests from 1 test suite ran. (255 ms total) 23: [ PASSED ] 8 tests. -23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.35 sec +23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.34 sec test 24 Start 24: PlumedMDTests @@ -231747,7 +231871,7 @@ 24: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 2 tests from 1 test suite ran. (8 ms total) +24: [==========] 2 tests from 1 test suite ran. (5 ms total) 24: [ PASSED ] 0 tests. 24: [ SKIPPED ] 2 tests, listed below: 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 @@ -231772,12 +231896,12 @@ 25: [ RUN ] NNPotOptionsTest.OptionSetsActive 25: [ OK ] NNPotOptionsTest.OptionSetsActive (0 ms) 25: [ RUN ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive -25: [ OK ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive (4 ms) +25: [ OK ] NNPotOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 25: [ RUN ] NNPotOptionsTest.OutputDefaultValuesWhenActive 25: [ OK ] NNPotOptionsTest.OutputDefaultValuesWhenActive (0 ms) 25: [ RUN ] NNPotOptionsTest.InternalsToKvtAndBack 25: [ OK ] NNPotOptionsTest.InternalsToKvtAndBack (0 ms) -25: [----------] 5 tests from NNPotOptionsTest (6 ms total) +25: [----------] 5 tests from NNPotOptionsTest (1 ms total) 25: 25: [----------] 5 tests from NNPotTopologyPreprocessorTest 25: [ RUN ] NNPotTopologyPreprocessorTest.CanConstruct @@ -231806,7 +231930,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -25: Setting the LD random seed to 1307571703 +25: Setting the LD random seed to -539054439 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -231844,7 +231968,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -25: Setting the LD random seed to 1878916414 +25: Setting the LD random seed to -1091770646 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -231857,7 +231981,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (4 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (3 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -231882,7 +232006,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -25: Setting the LD random seed to -571507201 +25: Setting the LD random seed to 2009890303 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -231904,7 +232028,7 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (9 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -231940,7 +232064,7 @@ 25: There were 5 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -25: Setting the LD random seed to -1258461698 +25: Setting the LD random seed to -1670643713 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -231965,7 +232089,7 @@ 25: 25: This run will generate roughly 0 Mb of data 25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (8 ms) -25: [----------] 5 tests from NNPotTopologyPreprocessorTest (27 ms total) +25: [----------] 5 tests from NNPotTopologyPreprocessorTest (24 ms total) 25: 25: [----------] 1 test from NNPotForceProviderTest 25: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -231973,9 +232097,9 @@ 25: [----------] 1 test from NNPotForceProviderTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 12 tests from 4 test suites ran. (34 ms total) +25: [==========] 12 tests from 4 test suites ran. (27 ms total) 25: [ PASSED ] 12 tests. -25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.12 sec +25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.11 sec test 26 Start 26: AppliedForcesUnitTest @@ -231996,7 +232120,7 @@ 26: [----------] Global test environment tear-down 26: [==========] 3 tests from 1 test suite ran. (0 ms total) 26: [ PASSED ] 3 tests. -26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.08 sec +26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.07 sec test 27 Start 27: ListedForcesTest @@ -232054,7 +232178,7 @@ 27: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/23 27: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -27: [----------] 24 tests from Bond/ListedForcesTest (11 ms total) +27: [----------] 24 tests from Bond/ListedForcesTest (8 ms total) 27: 27: [----------] 33 tests from Angle/ListedForcesTest 27: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -232104,7 +232228,7 @@ 27: [ RUN ] Angle/ListedForcesTest.Ifunc/22 27: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/23 -27: [ OK ] Angle/ListedForcesTest.Ifunc/23 (1 ms) +27: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/24 27: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/25 @@ -232123,7 +232247,7 @@ 27: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/32 27: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -27: [----------] 33 tests from Angle/ListedForcesTest (16 ms total) +27: [----------] 33 tests from Angle/ListedForcesTest (13 ms total) 27: 27: [----------] 18 tests from Dihedral/ListedForcesTest 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -232135,7 +232259,7 @@ 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 -27: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (5 ms) +27: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 @@ -232162,7 +232286,7 @@ 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Dihedral/ListedForcesTest (12 ms total) +27: [----------] 18 tests from Dihedral/ListedForcesTest (6 ms total) 27: 27: [----------] 12 tests from Polarize/ListedForcesTest 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -232189,7 +232313,7 @@ 27: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 27: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -27: [----------] 12 tests from Polarize/ListedForcesTest (4 ms total) +27: [----------] 12 tests from Polarize/ListedForcesTest (7 ms total) 27: 27: [----------] 18 tests from Restraints/ListedForcesTest 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -232228,7 +232352,7 @@ 27: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 27: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Restraints/ListedForcesTest (7 ms total) +27: [----------] 18 tests from Restraints/ListedForcesTest (5 ms total) 27: 27: [----------] 3 tests from BondZeroLength/ListedForcesTest 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -232237,7 +232361,7 @@ 27: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 27: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) -27: [----------] 3 tests from BondZeroLength/ListedForcesTest (1 ms total) +27: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) 27: 27: [----------] 3 tests from AngleZero/ListedForcesTest 27: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 @@ -232294,12 +232418,12 @@ 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (3 ms total) +27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (2 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 132 tests from 9 test suites ran. (64 ms total) +27: [==========] 132 tests from 9 test suites ran. (50 ms total) 27: [ PASSED ] 132 tests. -27/96 Test #27: ListedForcesTest ............................. Passed 0.14 sec +27/96 Test #27: ListedForcesTest ............................. Passed 0.13 sec test 28 Start 28: NbnxmTests @@ -232345,7 +232469,7 @@ 28: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 28: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 28: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) -28: [----------] 18 tests from KernelSetupTest (0 ms total) +28: [----------] 18 tests from KernelSetupTest (1 ms total) 28: 28: [----------] 2 tests from SimdEnergyAccumulatorTest 28: [ RUN ] SimdEnergyAccumulatorTest.SingleEnergyGroupSimd4xM @@ -232393,7 +232517,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (6 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch @@ -232401,7 +232525,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (7 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch @@ -232581,7 +232705,7 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (11 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -232593,15 +232717,15 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (8 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (6 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom @@ -232629,7 +232753,7 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -232647,7 +232771,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -232685,7 +232809,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch @@ -232871,7 +232995,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (6 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch @@ -232947,7 +233071,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (8 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB @@ -232965,55 +233089,55 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (10 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (7 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom @@ -233025,13 +233149,13 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch @@ -233043,7 +233167,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -233055,19 +233179,19 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch @@ -233079,19 +233203,19 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB @@ -233103,19 +233227,19 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -233480,10 +233604,10 @@ 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -28: [----------] 360 tests from Combinations/NbnxmKernelTest (464 ms total) +28: [----------] 360 tests from Combinations/NbnxmKernelTest (449 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 383 tests from 4 test suites ran. (465 ms total) +28: [==========] 383 tests from 4 test suites ran. (450 ms total) 28: [ PASSED ] 185 tests. 28: [ SKIPPED ] 198 tests, listed below: 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -233684,7 +233808,7 @@ 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28/96 Test #28: NbnxmTests ................................... Passed 0.57 sec +28/96 Test #28: NbnxmTests ................................... Passed 0.54 sec test 29 Start 29: NbnxmGpuTests @@ -233692,7 +233816,7 @@ 29: Working Directory: /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/nbnxm/tests 29: Test timeout computed to be: 30 29: [==========] Running 0 tests from 0 test suites. -29: [==========] 0 tests from 0 test suites ran. (0 ms total) +29: [==========] 0 tests from 0 test suites ran. (1 ms total) 29: [ PASSED ] 0 tests. 29/96 Test #29: NbnxmGpuTests ................................ Passed 0.08 sec test 30 @@ -233705,16 +233829,16 @@ 30: [----------] Global test environment set-up. 30: [----------] 3 tests from CommandLineHelpModuleTest 30: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -30: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (6 ms) +30: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (5 ms) 30: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 30: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 30: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 30: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -30: [----------] 3 tests from CommandLineHelpModuleTest (8 ms total) +30: [----------] 3 tests from CommandLineHelpModuleTest (9 ms total) 30: 30: [----------] 7 tests from CommandLineHelpWriterTest 30: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes -30: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) +30: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (1 ms) 30: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 30: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 30: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions @@ -233752,7 +233876,7 @@ 30: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 30: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 30: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument -30: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) +30: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (1 ms) 30: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 30: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 30: [ RUN ] CommandLineParserTest.HandlesString @@ -233771,7 +233895,7 @@ 30: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 30: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 30: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -30: [----------] 13 tests from CommandLineParserTest (0 ms total) +30: [----------] 13 tests from CommandLineParserTest (2 ms total) 30: 30: [----------] 6 tests from CommandLineProgramContextTest 30: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -233846,9 +233970,9 @@ 30: [----------] 22 tests from ParseCommonArgsTest (1 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 60 tests from 7 test suites ran. (15 ms total) +30: [==========] 60 tests from 7 test suites ran. (18 ms total) 30: [ PASSED ] 60 tests. -30/96 Test #30: CommandLineUnitTests ......................... Passed 0.09 sec +30/96 Test #30: CommandLineUnitTests ......................... Passed 0.10 sec test 31 Start 31: DomDecTests @@ -233882,9 +234006,9 @@ 31: [----------] 2 tests from LocalAtomSetManager (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 9 tests from 2 test suites ran. (1 ms total) +31: [==========] 9 tests from 2 test suites ran. (0 ms total) 31: [ PASSED ] 9 tests. -31/96 Test #31: DomDecTests .................................. Passed 0.07 sec +31/96 Test #31: DomDecTests .................................. Passed 0.08 sec test 32 Start 32: DomDecMpiTests @@ -233926,14 +234050,14 @@ 33: [ RUN ] SeparatePmeRanksPermittedTest.OneDisableReasonText 33: [ OK ] SeparatePmeRanksPermittedTest.OneDisableReasonText (0 ms) 33: [ RUN ] SeparatePmeRanksPermittedTest.TwoDisableReasonText -33: [ OK ] SeparatePmeRanksPermittedTest.TwoDisableReasonText (0 ms) +33: [ OK ] SeparatePmeRanksPermittedTest.TwoDisableReasonText (1 ms) 33: [ RUN ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText 33: [ OK ] SeparatePmeRanksPermittedTest.EmptyDisableReasonText (0 ms) -33: [----------] 6 tests from SeparatePmeRanksPermittedTest (0 ms total) +33: [----------] 6 tests from SeparatePmeRanksPermittedTest (1 ms total) 33: 33: [----------] 108 tests from Pme_SplineAndSpreadTest 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (44 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (14 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -233945,7 +234069,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread @@ -233963,7 +234087,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread @@ -233981,13 +234105,13 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (3 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread @@ -234005,7 +234129,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread @@ -234017,7 +234141,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (4 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread @@ -234035,11 +234159,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (4 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -234083,13 +234207,13 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -234101,7 +234225,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread @@ -234113,7 +234237,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread @@ -234125,9 +234249,9 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (5 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline @@ -234143,12 +234267,12 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (4 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -33: [----------] 108 tests from Pme_SplineAndSpreadTest (181 ms total) +33: [----------] 108 tests from Pme_SplineAndSpreadTest (135 ms total) 33: 33: [----------] 64 tests from Pme_SolveTest 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -234180,7 +234304,7 @@ 33: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -234407,7 +234531,7 @@ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from Pme_SolveTest (18 ms total) +33: [----------] 64 tests from Pme_SolveTest (19 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -234535,10 +234659,10 @@ 33: 33: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) +33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (11 ms total) +33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (9 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -234669,7 +234793,7 @@ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (10 ms total) +33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) 33: 33: [----------] 64 tests from PmeDiffEps_SolveTest 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -234928,7 +235052,7 @@ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from PmeDiffEps_SolveTest (16 ms total) +33: [----------] 64 tests from PmeDiffEps_SolveTest (9 ms total) 33: 33: [----------] 72 tests from Pme_GatherTest 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -235075,7 +235199,7 @@ 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -33: [----------] 72 tests from Pme_GatherTest (37 ms total) +33: [----------] 72 tests from Pme_GatherTest (32 ms total) 33: 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -235114,7 +235238,7 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 @@ -235124,25 +235248,25 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (40 ms total) +33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (28 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 407 tests from 9 test suites ran. (319 ms total) +33: [==========] 407 tests from 9 test suites ran. (245 ms total) 33: [ PASSED ] 311 tests. 33: [ SKIPPED ] 96 tests, listed below: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235241,7 +235365,7 @@ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -33/96 Test #33: EwaldUnitTests ............................... Passed 0.41 sec +33/96 Test #33: EwaldUnitTests ............................... Passed 0.34 sec test 34 Start 34: FFTUnitTests @@ -235252,10 +235376,10 @@ 34: [----------] Global test environment set-up. 34: [----------] 2 tests from ManyFFTTest 34: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) +34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (3 ms) 34: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (5 ms) -34: [----------] 2 tests from ManyFFTTest (10 ms total) +34: [----------] 2 tests from ManyFFTTest (9 ms total) 34: 34: [----------] 1 test from FFTTest 34: [ RUN ] FFTTest.Real2DLength18_15Test @@ -235270,9 +235394,9 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (4 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -235283,17 +235407,17 @@ 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (2 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (3 ms) -34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (17 ms total) +34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (11 ms total) 34: 34: [----------] 2 tests from Works/ParameterizedFFTTest3D 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) +34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) 34: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 15 tests from 4 test suites ran. (32 ms total) +34: [==========] 15 tests from 4 test suites ran. (28 ms total) 34: [ PASSED ] 15 tests. 34/96 Test #34: FFTUnitTests ................................. Passed 0.11 sec test 35 @@ -235505,9 +235629,9 @@ 35: [----------] 4 tests from AllocatorTest/3 (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 67 tests from 22 test suites ran. (3 ms total) +35: [==========] 67 tests from 22 test suites ran. (0 ms total) 35: [ PASSED ] 67 tests. -35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.09 sec +35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.08 sec test 36 Start 36: HardwareUnitTests @@ -235525,12 +235649,12 @@ 36: [ RUN ] HardwareTopologyTest.Execute 36: [ OK ] HardwareTopologyTest.Execute (4 ms) 36: [ RUN ] HardwareTopologyTest.HwlocExecute -36: [ OK ] HardwareTopologyTest.HwlocExecute (3 ms) +36: [ OK ] HardwareTopologyTest.HwlocExecute (8 ms) 36: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (4 ms) +36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (3 ms) 36: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (3 ms) -36: [----------] 4 tests from HardwareTopologyTest (16 ms total) +36: [----------] 4 tests from HardwareTopologyTest (20 ms total) 36: 36: [----------] 1 test from DevicesManagerTest 36: [ RUN ] DevicesManagerTest.Serialization @@ -235545,7 +235669,7 @@ 36: 36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (6 ms) +36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (3 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -235553,51 +235677,51 @@ 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (9 ms total) +36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (1 ms) +36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (7 ms total) 36: 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (3 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) +36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (7 ms total) 36: 36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) -36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total) +36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (4 ms total) 36: 36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (5 ms) -36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (6 ms total) +36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (9 ms) +36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (9 ms total) 36: 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (4 ms) -36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (4 ms total) +36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (6 ms) +36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (6 ms total) 36: 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 36: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (14 ms) +36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (15 ms) 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (15 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 10 test suites ran. (58 ms total) +36: [==========] 22 tests from 10 test suites ran. (73 ms total) 36: [ PASSED ] 22 tests. 36: 36: YOU HAVE 1 DISABLED TEST 36: -36/96 Test #36: HardwareUnitTests ............................ Passed 0.13 sec +36/96 Test #36: HardwareUnitTests ............................ Passed 0.15 sec test 37 Start 37: MathUnitTests @@ -235715,18 +235839,18 @@ 37: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 37: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (17 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (13 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (1 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationCorrect 37: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 37: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -37: [----------] 14 tests from DensitySimilarityTest (33 ms total) +37: [----------] 14 tests from DensitySimilarityTest (31 ms total) 37: 37: [----------] 6 tests from StructureSimilarityTest 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -235872,7 +235996,7 @@ 37: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 37: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 37: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) -37: [----------] 4 tests from GaussianOn1DLattice (5 ms total) +37: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 37: 37: [----------] 9 tests from GaussTransformTest 37: [ RUN ] GaussTransformTest.isZeroUponConstruction @@ -236041,14 +236165,14 @@ 37: [ OK ] NelderMeadSimplexTest.ShrinkSimplexPointsExceptBest (0 ms) 37: [ RUN ] NelderMeadSimplexTest.OrientedLength 37: [ OK ] NelderMeadSimplexTest.OrientedLength (0 ms) -37: [----------] 9 tests from NelderMeadSimplexTest (0 ms total) +37: [----------] 9 tests from NelderMeadSimplexTest (1 ms total) 37: 37: [----------] 2 tests from NelderMead 37: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly -37: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (10 ms) +37: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (11 ms) 37: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 37: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) -37: [----------] 2 tests from NelderMead (10 ms total) +37: [----------] 2 tests from NelderMead (11 ms total) 37: 37: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 37: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks @@ -236386,9 +236510,9 @@ 37: [----------] 41 tests from RVecTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 328 tests from 41 test suites ran. (64 ms total) +37: [==========] 328 tests from 41 test suites ran. (56 ms total) 37: [ PASSED ] 328 tests. -37/96 Test #37: MathUnitTests ................................ Passed 0.15 sec +37/96 Test #37: MathUnitTests ................................ Passed 0.14 sec test 38 Start 38: MdrunUtilityUnitTests @@ -236461,7 +236585,7 @@ 39: [----------] Global test environment set-up. 39: [----------] 6 tests from ThreadAffinityMultiRankTest 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -39: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (11 ms) +39: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (5 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 39: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes @@ -236472,7 +236596,7 @@ 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -39: [----------] 6 tests from ThreadAffinityMultiRankTest (16 ms total) +39: [----------] 6 tests from ThreadAffinityMultiRankTest (6 ms total) 39: 39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -236480,7 +236604,7 @@ 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly @@ -236489,12 +236613,12 @@ 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (1 ms total) +39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (2 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 13 tests from 2 test suites ran. (17 ms total) +39: [==========] 13 tests from 2 test suites ran. (9 ms total) 39: [ PASSED ] 13 tests. -39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.22 sec +39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.19 sec test 40 Start 40: MDSpanTests @@ -236624,10 +236748,10 @@ 41: 41: [----------] 2 tests from CheckpointDataTest 41: [ RUN ] CheckpointDataTest.SingleDataTest -41: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) +41: [ OK ] CheckpointDataTest.SingleDataTest (1 ms) 41: [ RUN ] CheckpointDataTest.MultiDataTest 41: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -41: [----------] 2 tests from CheckpointDataTest (3 ms total) +41: [----------] 2 tests from CheckpointDataTest (4 ms total) 41: 41: [----------] 7 tests from ForceBuffers 41: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -236816,7 +236940,7 @@ 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 97 tests from 7 test suites ran. (4 ms total) +41: [==========] 97 tests from 7 test suites ran. (6 ms total) 41: [ PASSED ] 97 tests. 41/96 Test #41: MdtypesUnitTest .............................. Passed 0.09 sec test 42 @@ -236831,16 +236955,16 @@ 42: [ RUN ] TextTableFormatterTest.HandlesBasicCase 42: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles -42: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (1 ms) +42: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesIndentation -42: [ OK ] TextTableFormatterTest.HandlesIndentation (4 ms) +42: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 42: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 42: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 42: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 42: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -42: [----------] 6 tests from TextTableFormatterTest (8 ms total) +42: [----------] 6 tests from TextTableFormatterTest (1 ms total) 42: 42: [----------] 3 tests from HelpManagerTest 42: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -236884,7 +237008,7 @@ 42: [----------] 11 tests from HelpWriterContextTest (3 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 22 tests from 4 test suites ran. (13 ms total) +42: [==========] 22 tests from 4 test suites ran. (6 ms total) 42: [ PASSED ] 22 tests. 42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.08 sec test 43 @@ -237145,7 +237269,7 @@ 43: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 43: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues -43: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (5 ms) +43: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 43: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues @@ -237154,7 +237278,7 @@ 43: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 43: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 43: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -43: [----------] 6 tests from TreeValueSupportAdjustTest (8 ms total) +43: [----------] 6 tests from TreeValueSupportAdjustTest (1 ms total) 43: 43: [----------] 7 tests from TreeValueSupportTest 43: [ RUN ] TreeValueSupportTest.SupportsBooleanOption @@ -237174,9 +237298,9 @@ 43: [----------] 7 tests from TreeValueSupportTest (2 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 112 tests from 18 test suites ran. (13 ms total) +43: [==========] 112 tests from 18 test suites ran. (8 ms total) 43: [ PASSED ] 112 tests. -43/96 Test #43: OptionsUnitTests ............................. Passed 0.10 sec +43/96 Test #43: OptionsUnitTests ............................. Passed 0.09 sec test 44 Start 44: PbcutilUnitTest @@ -237221,7 +237345,7 @@ 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 -44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (6 ms) +44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 @@ -237299,14 +237423,14 @@ 45: 45: [----------] 4 tests from GammaDistributionTest 45: [ RUN ] GammaDistributionTest.Output -45: [ OK ] GammaDistributionTest.Output (4 ms) +45: [ OK ] GammaDistributionTest.Output (0 ms) 45: [ RUN ] GammaDistributionTest.Logical 45: [ OK ] GammaDistributionTest.Logical (0 ms) 45: [ RUN ] GammaDistributionTest.Reset 45: [ OK ] GammaDistributionTest.Reset (0 ms) 45: [ RUN ] GammaDistributionTest.AltParam 45: [ OK ] GammaDistributionTest.AltParam (0 ms) -45: [----------] 4 tests from GammaDistributionTest (5 ms total) +45: [----------] 4 tests from GammaDistributionTest (0 ms total) 45: 45: [----------] 4 tests from NormalDistributionTest 45: [ RUN ] NormalDistributionTest.Output @@ -237405,7 +237529,7 @@ 45: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (2 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 44 tests from 10 test suites ran. (11 ms total) +45: [==========] 44 tests from 10 test suites ran. (7 ms total) 45: [ PASSED ] 44 tests. 45/96 Test #45: RandomUnitTests .............................. Passed 0.08 sec test 46 @@ -237424,7 +237548,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 1 test from 1 test suite ran. (0 ms total) 46: [ PASSED ] 1 test. -46/96 Test #46: RestraintTests ............................... Passed 0.08 sec +46/96 Test #46: RestraintTests ............................... Passed 0.07 sec test 47 Start 47: TableUnitTests @@ -237435,11 +237559,11 @@ 47: [----------] Global test environment set-up. 47: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 47: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -47: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +47: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 47: [ RUN ] SplineTableTest/0.Sinc 47: [ OK ] SplineTableTest/0.Sinc (0 ms) 47: [ RUN ] SplineTableTest/0.LJ12 -47: [ OK ] SplineTableTest/0.LJ12 (5 ms) +47: [ OK ] SplineTableTest/0.LJ12 (6 ms) 47: [ RUN ] SplineTableTest/0.PmeCorrection 47: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 47: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -237447,14 +237571,14 @@ 47: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/0.TwoFunctions -47: [ OK ] SplineTableTest/0.TwoFunctions (9 ms) +47: [ OK ] SplineTableTest/0.TwoFunctions (10 ms) 47: [ RUN ] SplineTableTest/0.ThreeFunctions 47: [ OK ] SplineTableTest/0.ThreeFunctions (10 ms) 47: [ RUN ] SplineTableTest/0.Simd 47: [ OK ] SplineTableTest/0.Simd (2 ms) 47: [ RUN ] SplineTableTest/0.SimdTwoFunctions 47: [ OK ] SplineTableTest/0.SimdTwoFunctions (9 ms) -47: [----------] 10 tests from SplineTableTest/0 (38 ms total) +47: [----------] 10 tests from SplineTableTest/0 (43 ms total) 47: 47: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 47: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -237477,12 +237601,12 @@ 47: [ OK ] SplineTableTest/1.Simd (0 ms) 47: [ RUN ] SplineTableTest/1.SimdTwoFunctions 47: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -47: [----------] 10 tests from SplineTableTest/1 (7 ms total) +47: [----------] 10 tests from SplineTableTest/1 (10 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 20 tests from 2 test suites ran. (45 ms total) +47: [==========] 20 tests from 2 test suites ran. (55 ms total) 47: [ PASSED ] 20 tests. -47/96 Test #47: TableUnitTests ............................... Passed 0.12 sec +47/96 Test #47: TableUnitTests ............................... Passed 0.13 sec test 48 Start 48: TaskAssignmentUnitTests @@ -237506,7 +237630,7 @@ 48: [----------] Global test environment tear-down 48: [==========] 3 tests from 2 test suites ran. (0 ms total) 48: [ PASSED ] 3 tests. -48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.07 sec +48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.08 sec test 49 Start 49: GmxTimingTests @@ -237531,7 +237655,7 @@ 49: [----------] 6 tests from TimingTest (1 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 6 tests from 1 test suite ran. (2 ms total) +49: [==========] 6 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 6 tests. 49/96 Test #49: GmxTimingTests ............................... Passed 0.08 sec test 50 @@ -237612,7 +237736,7 @@ 50: using another file format for your input. 50: 50: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -50: [----------] 3 tests from IndexTest (11 ms total) +50: [----------] 3 tests from IndexTest (8 ms total) 50: 50: [----------] 4 tests from MtopTest 50: [ RUN ] MtopTest.RangeBasedLoop @@ -237638,7 +237762,7 @@ 50: [ RUN ] StringTableTest.CanAccessWithAt 50: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 50: [ RUN ] StringTableTest.CanAccessWithBracket -50: [ OK ] StringTableTest.CanAccessWithBracket (3 ms) +50: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 50: [ RUN ] StringTableTest.ThrowsOutOfRange 50: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 50: [ RUN ] StringTableTest.StringCompareIsCorrect @@ -237659,7 +237783,7 @@ 50: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 50: [ RUN ] StringTableTest.CanCopyToLegacyTable 50: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -50: [----------] 13 tests from StringTableTest (7 ms total) +50: [----------] 13 tests from StringTableTest (4 ms total) 50: 50: [----------] 6 tests from LegacySymtabTest 50: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -237823,7 +237947,7 @@ 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 -50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) +50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (1 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 @@ -237906,10 +238030,10 @@ 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (39 ms total) +50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (33 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 153 tests from 10 test suites ran. (60 ms total) +50: [==========] 153 tests from 10 test suites ran. (49 ms total) 50: [ PASSED ] 153 tests. 50: 50: YOU HAVE 1 DISABLED TEST @@ -237935,7 +238059,7 @@ 51: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 51: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 51: [ RUN ] PullTest.TransformationCoordSimple -51: [ OK ] PullTest.TransformationCoordSimple (5 ms) +51: [ OK ] PullTest.TransformationCoordSimple (8 ms) 51: [ RUN ] PullTest.TransformationCoordAdvanced 51: [ OK ] PullTest.TransformationCoordAdvanced (0 ms) 51: [ RUN ] PullTest.TransformationCoordTime @@ -237944,12 +238068,12 @@ 51: [ OK ] PullTest.TransformationCoordTimeNotAllowed (1 ms) 51: [ RUN ] PullTest.TransformationCoordDummyExpression 51: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -51: [----------] 10 tests from PullTest (7 ms total) +51: [----------] 10 tests from PullTest (11 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 10 tests from 1 test suite ran. (7 ms total) +51: [==========] 10 tests from 1 test suite ran. (11 ms total) 51: [ PASSED ] 10 tests. -51/96 Test #51: PullTest ..................................... Passed 0.09 sec +51/96 Test #51: PullTest ..................................... Passed 0.10 sec test 52 Start 52: SimdUnitTests @@ -238338,7 +238462,7 @@ 52: 52: [----------] 56 tests from SimdMathTest 52: [ RUN ] SimdMathTest.generateTestPointsFloat -52: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) +52: [ OK ] SimdMathTest.generateTestPointsFloat (1 ms) 52: [ RUN ] SimdMathTest.copysign 52: [ OK ] SimdMathTest.copysign (0 ms) 52: [ RUN ] SimdMathTest.invsqrt @@ -238446,10 +238570,10 @@ 52: [ RUN ] SimdMathTest.atan2SingleAccuracy 52: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy -52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (2 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -52: [----------] 56 tests from SimdMathTest (20 ms total) +52: [----------] 56 tests from SimdMathTest (19 ms total) 52: 52: [----------] 1 test from EmptyArrayRefTest 52: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -238586,7 +238710,7 @@ 52: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 52: [ RUN ] Simd4FloatingpointTest.transpose 52: [ OK ] Simd4FloatingpointTest.transpose (0 ms) -52: [----------] 32 tests from Simd4FloatingpointTest (6 ms total) +52: [----------] 32 tests from Simd4FloatingpointTest (0 ms total) 52: 52: [----------] 2 tests from Simd4MathTest 52: [ RUN ] Simd4MathTest.invsqrt @@ -238601,9 +238725,9 @@ 52: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 288 tests from 22 test suites ran. (29 ms total) +52: [==========] 288 tests from 22 test suites ran. (22 ms total) 52: [ PASSED ] 288 tests. -52/96 Test #52: SimdUnitTests ................................ Passed 0.11 sec +52/96 Test #52: SimdUnitTests ................................ Passed 0.10 sec test 53 Start 53: CompatibilityHelpersTests @@ -238651,7 +238775,7 @@ 53: [----------] Global test environment tear-down 53: [==========] 9 tests from 6 test suites ran. (0 ms total) 53: [ PASSED ] 9 tests. -53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.07 sec +53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.08 sec test 54 Start 54: GmxAnaTest @@ -238662,7 +238786,7 @@ 54: [----------] Global test environment set-up. 54: [----------] 7 tests from Entropy 54: [ RUN ] Entropy.Schlitter_300_NoLinear -54: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) +54: [ OK ] Entropy.Schlitter_300_NoLinear (1 ms) 54: [ RUN ] Entropy.Schlitter_300_Linear 54: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 54: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear @@ -238692,7 +238816,7 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithAll (820 ms) +54: [ OK ] GmxChiTest.gmxchiWorksWithAll (663 ms) 54: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 54: Analyzing from residue 2 to residue 6 54: 5 residues with dihedrals found @@ -238707,8 +238831,8 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (395 ms) -54: [----------] 2 tests from GmxChiTest (1287 ms total) +54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (302 ms) +54: [----------] 2 tests from GmxChiTest (1044 ms total) 54: 54: [----------] 10 tests from MindistTest 54: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -238722,7 +238846,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (8 ms) +54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (7 ms) 54: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -238758,7 +238882,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) +54: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 54: [ RUN ] MindistTest.ngWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -238771,7 +238895,7 @@ 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.ngWorks (1 ms) +54: [ OK ] MindistTest.ngWorks (0 ms) 54: [ RUN ] MindistTest.groupWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -238783,7 +238907,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.groupWorks (1 ms) +54: [ OK ] MindistTest.groupWorks (0 ms) 54: [ RUN ] MindistTest.maxDistWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -238795,7 +238919,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 2: 'atom3' 54: Selected 3: 'atoms12' -54: [ OK ] MindistTest.maxDistWorks (1 ms) +54: [ OK ] MindistTest.maxDistWorks (0 ms) 54: [ RUN ] MindistTest.noPbcWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -238807,7 +238931,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.noPbcWorks (1 ms) +54: [ OK ] MindistTest.noPbcWorks (0 ms) 54: [ RUN ] MindistTest.resPerTimeWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -238832,7 +238956,7 @@ 54: Selected 5: 'atoms123' 54: Special case: making distance matrix between all atoms in group atoms123 54: [ OK ] MindistTest.matrixWorks (0 ms) -54: [----------] 10 tests from MindistTest (17 ms total) +54: [----------] 10 tests from MindistTest (18 ms total) 54: 54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -238842,14 +238966,14 @@ 54: Select a group: trr version: GMX_trn_file (single precision) 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (4 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (7 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -238857,7 +238981,7 @@ 54: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -238879,7 +239003,7 @@ 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (7 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -238902,7 +239026,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -238996,7 +239120,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (2 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -239020,12 +239144,12 @@ 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (25 ms total) +54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (28 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 31 tests from 4 test suites ran. (1335 ms total) +54: [==========] 31 tests from 4 test suites ran. (1097 ms total) 54: [ PASSED ] 31 tests. -54/96 Test #54: GmxAnaTest ................................... Passed 1.42 sec +54/96 Test #54: GmxAnaTest ................................... Passed 1.19 sec test 55 Start 55: GmxPreprocessTests @@ -239041,11 +239165,11 @@ 55: 55: [----------] 4 tests from GenconfTest 55: [ RUN ] GenconfTest.nbox_Works -55: [ OK ] GenconfTest.nbox_Works (2 ms) +55: [ OK ] GenconfTest.nbox_Works (1 ms) 55: [ RUN ] GenconfTest.nbox_norenumber_Works 55: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_dist_Works -55: [ OK ] GenconfTest.nbox_dist_Works (5 ms) +55: [ OK ] GenconfTest.nbox_dist_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_rot_Works 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 @@ -239060,7 +239184,7 @@ 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: [ OK ] GenconfTest.nbox_rot_Works (1 ms) -55: [----------] 4 tests from GenconfTest (10 ms total) +55: [----------] 4 tests from GenconfTest (4 ms total) 55: 55: [----------] 2 tests from GenionTest 55: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -239110,7 +239234,7 @@ 55: Replacing solvent molecule 155 (atom 465) with CL 55: Replacing solvent molecule 99 (atom 297) with CL 55: -55: Setting the LD random seed to -100776721 +55: Setting the LD random seed to -9262 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -239130,7 +239254,7 @@ 55: Will try to add 4 NA ions and 4 CL ions. 55: Select a continuous group of solvent molecules 55: Selected 1: 'Water' -55: [ OK ] GenionTest.HighConcentrationIonPlacement (219 ms) +55: [ OK ] GenionTest.HighConcentrationIonPlacement (245 ms) 55: [ RUN ] GenionTest.NoIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -239162,7 +239286,7 @@ 55: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 55: No ions to add, will just copy input configuration. -55: Setting the LD random seed to -67449413 +55: Setting the LD random seed to 1070987773 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -239179,8 +239303,8 @@ 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GenionTest.NoIonPlacement (191 ms) -55: [----------] 2 tests from GenionTest (411 ms total) +55: [ OK ] GenionTest.NoIonPlacement (216 ms) +55: [----------] 2 tests from GenionTest (467 ms total) 55: 55: [----------] 1 test from GenRestrTest 55: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -239198,8 +239322,8 @@ 55: Group 9 ( SideChain-H) has 35 elements 55: Select a group: Select group to position restrain 55: Selected 3: 'C-alpha' -55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) -55: [----------] 1 test from GenRestrTest (2 ms total) +55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +55: [----------] 1 test from GenRestrTest (1 ms total) 55: 55: [----------] 9 tests from PreprocessingAtomTypesTest 55: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -239268,7 +239392,7 @@ 55: 55: There were 2 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -55: Setting the LD random seed to -67436553 +55: Setting the LD random seed to -138448977 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -239276,7 +239400,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -109445634 +55: Setting gen_seed to -96518282 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -239292,7 +239416,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (4 ms) +55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) 55: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -239322,7 +239446,7 @@ 55: 55: 55: There were 3 NOTEs -55: Setting the LD random seed to 1466843119 +55: Setting the LD random seed to -538281481 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -239330,7 +239454,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 1065270782 +55: Setting gen_seed to -1628176785 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -239346,10 +239470,10 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) +55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (4 ms) 55: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 55: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (0 ms) -55: [----------] 3 tests from GromppDirectiveTest (7 ms total) +55: [----------] 3 tests from GromppDirectiveTest (8 ms total) 55: 55: [----------] 6 tests from InsertMoleculesTest 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -239383,7 +239507,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 55: 55: Output configuration contains 8 atoms in 4 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (3 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (9 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 55: Initialising inter-atomic distances... 55: @@ -239453,7 +239577,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 55: 55: Output configuration contains 10 atoms in 10 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (2 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 55: Reading solute configuration 55: Initialising inter-atomic distances... @@ -239486,7 +239610,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 55: 55: Output configuration contains 10 atoms in 4 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (2 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 55: Reading solute configuration 55: Initialising inter-atomic distances... @@ -239522,7 +239646,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 55: 55: Output configuration contains 632 atoms in 212 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (5 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (15 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 55: Initialising inter-atomic distances... 55: @@ -239558,8 +239682,8 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 55: 55: Output configuration contains 6 atoms in 3 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -55: [----------] 6 tests from InsertMoleculesTest (16 ms total) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) +55: [----------] 6 tests from InsertMoleculesTest (31 ms total) 55: 55: [----------] 3 tests from MassRepartitioning 55: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -239592,7 +239716,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (9 ms) +55: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 55: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 55: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms) 55: [ RUN ] GetIrTest.AcceptsKeyWithoutValue @@ -239612,7 +239736,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) +55: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (6 ms) 55: [ RUN ] GetIrTest.AcceptsEmptyLines 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: @@ -239696,7 +239820,7 @@ 55: Lambda state must be set, either with init-lambda-state or with 55: init-lambda 55: -55: [ OK ] GetIrTest.MtsCheckNstdhdl (2 ms) +55: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 55: [ RUN ] GetIrTest.MtsCheckSDNotSupported 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -239728,7 +239852,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) +55: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 55: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 55: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms) 55: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -239737,7 +239861,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (3 ms) +55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 55: [ RUN ] GetIrTest.RejectsImplicitSolventYes 55: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 55: [ RUN ] GetIrTest.AcceptsMimic @@ -239760,7 +239884,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) +55: [ OK ] GetIrTest.AcceptsTransformationCoord (3 ms) 55: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -239771,7 +239895,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) +55: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (3 ms) 55: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -239783,7 +239907,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) +55: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) 55: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -239795,7 +239919,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (2 ms) +55: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) 55: [ RUN ] GetIrTest.MissingTransformationCoordExpression 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -239843,7 +239967,7 @@ 55: after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -239866,7 +239990,7 @@ 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -55: [----------] 35 tests from GetIrTest (73 ms total) +55: [----------] 35 tests from GetIrTest (58 ms total) 55: 55: [----------] 6 tests from SolvateTest 55: [ RUN ] SolvateTest.cs_box_Works @@ -239909,7 +240033,7 @@ 55: Density : 1056.36 (g/l) 55: Number of solvent molecules: 47 55: -55: [ OK ] SolvateTest.cs_box_Works (11 ms) +55: [ OK ] SolvateTest.cs_box_Works (5 ms) 55: [ RUN ] SolvateTest.cs_cp_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -239952,7 +240076,7 @@ 55: Density : 974.777 (g/l) 55: Number of solvent molecules: 886 55: -55: [ OK ] SolvateTest.cs_cp_Works (13 ms) +55: [ OK ] SolvateTest.cs_cp_Works (14 ms) 55: [ RUN ] SolvateTest.cs_cp_p_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -239997,7 +240121,7 @@ 55: 55: Processing topology 55: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -55: [ OK ] SolvateTest.cs_cp_p_Works (14 ms) +55: [ OK ] SolvateTest.cs_cp_p_Works (11 ms) 55: [ RUN ] SolvateTest.shell_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -240041,7 +240165,7 @@ 55: Density : 279.3 (g/l) 55: Number of solvent molecules: 252 55: -55: [ OK ] SolvateTest.shell_Works (9 ms) +55: [ OK ] SolvateTest.shell_Works (12 ms) 55: [ RUN ] SolvateTest.update_Topology_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -240088,7 +240212,7 @@ 55: Processing topology 55: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -55: [ OK ] SolvateTest.update_Topology_Works (48 ms) +55: [ OK ] SolvateTest.update_Topology_Works (45 ms) 55: [ RUN ] SolvateTest.cs_pdb_big_box_Works 55: Reading solvent configuration 55: @@ -240129,8 +240253,8 @@ 55: Density : 826.409 (g/l) 55: Number of solvent molecules: 221 55: -55: [ OK ] SolvateTest.cs_pdb_big_box_Works (10 ms) -55: [----------] 6 tests from SolvateTest (109 ms total) +55: [ OK ] SolvateTest.cs_pdb_big_box_Works (8 ms) +55: [----------] 6 tests from SolvateTest (99 ms total) 55: 55: [----------] 1 test from TopDirTests 55: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -240408,7 +240532,7 @@ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) +55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (3 ms total) 55: 55: [----------] 45 tests from SinglePeptideFragments/EditconfTest 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -240428,13 +240552,13 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240446,13 +240570,13 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240464,7 +240588,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 55: 55: Select a group for output: @@ -240484,7 +240608,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 55: 55: Select a group for output: @@ -240494,7 +240618,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 55: 55: Select a group for output: @@ -240514,7 +240638,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 55: 55: Select a group for output: @@ -240524,7 +240648,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 55: 55: Select a group for output: @@ -240544,7 +240668,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (5 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 55: 55: Select a group for output: @@ -240593,7 +240717,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240658,7 +240782,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240671,7 +240795,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240691,7 +240815,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240731,7 +240855,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240791,7 +240915,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (7 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240831,7 +240955,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240870,7 +240994,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (6 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -240908,7 +241032,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241003,7 +241127,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241022,24 +241146,24 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (2 ms) -55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (129 ms total) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) +55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (104 ms total) 55: 55: [----------] 16 tests from CorrectVelocity/MaxwellTest 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (2 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (1 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (2 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (1 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 @@ -241055,10 +241179,10 @@ 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (2 ms) -55: [----------] 16 tests from CorrectVelocity/MaxwellTest (30 ms total) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) +55: [----------] 16 tests from CorrectVelocity/MaxwellTest (29 ms total) 55: 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 @@ -241086,7 +241210,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -2165422 +55: Setting the LD random seed to -567740202 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241094,7 +241218,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 1055371807 +55: Setting gen_seed to -638452737 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241132,7 +241256,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -84840977 +55: Setting the LD random seed to -38291021 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241140,7 +241264,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -84297 +55: Setting gen_seed to -876617873 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241156,7 +241280,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (7 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -241178,7 +241302,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1179649 +55: Setting the LD random seed to -159852803 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241186,7 +241310,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -16781459 +55: Setting gen_seed to -67850343 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241202,7 +241326,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -241224,7 +241348,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -771780901 +55: Setting the LD random seed to 939503606 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241232,7 +241356,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 805248383 +55: Setting gen_seed to 351144939 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241248,7 +241372,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 @@ -241290,7 +241414,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 1993735166 +55: Setting the LD random seed to -2790427 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241298,7 +241422,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -1073808196 +55: Setting gen_seed to 2007751551 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241314,7 +241438,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -241336,7 +241460,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 456495055 +55: Setting the LD random seed to -1207960673 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241344,7 +241468,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -153453573 +55: Setting gen_seed to -216568225 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241388,7 +241512,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1074267137 +55: Setting the LD random seed to -25203297 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241396,7 +241520,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 2012659703 +55: Setting gen_seed to -6169089 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241412,13 +241536,13 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (0 ms) -55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (32 ms total) +55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (20 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 260 tests from 16 test suites ran. (827 ms total) +55: [==========] 260 tests from 16 test suites ran. (831 ms total) 55: [ PASSED ] 220 tests. 55: [ SKIPPED ] 40 tests, listed below: 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -241550,7 +241674,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -241793,7 +241917,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -241876,7 +242000,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (68 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -241959,7 +242083,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242045,7 +242169,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242127,7 +242251,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (30 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242211,7 +242335,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242297,7 +242421,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (65 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242377,7 +242501,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242539,7 +242663,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242620,7 +242744,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242703,7 +242827,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242786,7 +242910,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242872,7 +242996,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242954,7 +243078,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243038,7 +243162,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243124,7 +243248,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (73 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243204,7 +243328,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243287,7 +243411,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243366,7 +243490,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243530,7 +243654,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243699,7 +243823,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243781,7 +243905,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243865,7 +243989,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243951,13 +244075,13 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (73 ms) -56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1020 ms total) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (72 ms) +56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1035 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 30 tests from 1 test suite ran. (1020 ms total) +56: [==========] 30 tests from 1 test suite ran. (1035 ms total) 56: [ PASSED ] 30 tests. -56/96 Test #56: Pdb2gmx1Test ................................. Passed 1.10 sec +56/96 Test #56: Pdb2gmx1Test ................................. Passed 1.12 sec test 57 Start 57: Pdb2gmx2Test @@ -244182,7 +244306,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -244401,7 +244525,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -244616,7 +244740,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -244833,7 +244957,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245052,7 +245176,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245271,7 +245395,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245711,7 +245835,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245931,7 +246055,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246369,7 +246493,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246588,7 +246712,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246803,7 +246927,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247020,7 +247144,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247239,7 +247363,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247458,7 +247582,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247898,7 +248022,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248118,7 +248242,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248340,8 +248464,8 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) -57: [----------] 20 tests from G43a1/Pdb2gmxTest (640 ms total) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +57: [----------] 20 tests from G43a1/Pdb2gmxTest (600 ms total) 57: 57: [----------] 20 tests from G53a6/Pdb2gmxTest 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -248569,7 +248693,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (46 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -248798,7 +248922,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -249023,7 +249147,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -249479,7 +249603,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -249708,7 +249832,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -249940,7 +250064,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250168,7 +250292,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250398,7 +250522,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250630,7 +250754,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250856,7 +250980,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251085,7 +251209,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251310,7 +251434,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251537,7 +251661,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251766,7 +251890,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251995,7 +252119,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252227,7 +252351,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252455,7 +252579,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252685,7 +252809,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252917,11 +253041,11 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) -57: [----------] 20 tests from G53a6/Pdb2gmxTest (661 ms total) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +57: [----------] 20 tests from G53a6/Pdb2gmxTest (707 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 40 tests from 2 test suites ran. (1302 ms total) +57: [==========] 40 tests from 2 test suites ran. (1308 ms total) 57: [ PASSED ] 40 tests. 57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.38 sec test 58 @@ -253023,7 +253147,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -253117,7 +253241,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -253207,7 +253331,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -253299,7 +253423,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -253393,7 +253517,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (78 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -253584,7 +253708,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -253677,7 +253801,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -253772,7 +253896,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/amber99sb-ildn.ff/dna.r2b @@ -253869,8 +253993,8 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (83 ms) -58: [----------] 10 tests from Amber/Pdb2gmxTest (418 ms total) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (73 ms) +58: [----------] 10 tests from Amber/Pdb2gmxTest (403 ms total) 58: 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest 58: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -253948,8 +254072,8 @@ 58: The Amber99sb-ildn force field and the tip4p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (15 ms) -58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (15 ms total) +58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms) +58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) 58: 58: [----------] 12 tests from Charmm/Pdb2gmxTest 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -254049,7 +254173,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -254150,7 +254274,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -254247,7 +254371,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -254346,7 +254470,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -254447,7 +254571,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -254534,7 +254658,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (16 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (15 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -254635,7 +254759,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -254739,7 +254863,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -254839,7 +254963,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -254941,7 +255065,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255135,8 +255259,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) -58: [----------] 12 tests from Charmm/Pdb2gmxTest (424 ms total) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) +58: [----------] 12 tests from Charmm/Pdb2gmxTest (400 ms total) 58: 58: [----------] 8 tests from ChainSep/Pdb2gmxTest 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -255250,7 +255374,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (30 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (28 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255556,7 +255680,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (25 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (28 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255750,7 +255874,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -255868,7 +255992,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (31 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (30 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256212,7 +256336,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (25 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (27 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256363,8 +256487,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) -58: [----------] 8 tests from ChainSep/Pdb2gmxTest (205 ms total) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) +58: [----------] 8 tests from ChainSep/Pdb2gmxTest (204 ms total) 58: 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -256508,7 +256632,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (17 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (20 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256650,7 +256774,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (18 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256792,7 +256916,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (18 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (17 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -256934,8 +257058,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) -58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (64 ms total) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (70 ms total) 58: 58: [----------] 4 tests from Cyclic/Pdb2gmxTest 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -257192,7 +257316,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (198 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (201 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -257279,7 +257403,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (66 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (65 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -257459,7 +257583,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (336 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (301 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.3/share/top/charmm27.ff/rna.r2b @@ -257546,13 +257670,13 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (61 ms) -58: [----------] 4 tests from Cyclic/Pdb2gmxTest (663 ms total) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (59 ms) +58: [----------] 4 tests from Cyclic/Pdb2gmxTest (629 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 39 tests from 6 test suites ran. (1792 ms total) +58: [==========] 39 tests from 6 test suites ran. (1718 ms total) 58: [ PASSED ] 39 tests. -58/96 Test #58: Pdb2gmx3Test ................................. Passed 1.87 sec +58/96 Test #58: Pdb2gmx3Test ................................. Passed 1.81 sec test 59 Start 59: CorrelationsTest @@ -257563,26 +257687,26 @@ 59: [----------] Global test environment set-up. 59: [----------] 10 tests from AutocorrTest 59: [ RUN ] AutocorrTest.EacNormal -59: [ OK ] AutocorrTest.EacNormal (7 ms) +59: [ OK ] AutocorrTest.EacNormal (17 ms) 59: [ RUN ] AutocorrTest.EacNoNormalize -59: [ OK ] AutocorrTest.EacNoNormalize (6 ms) +59: [ OK ] AutocorrTest.EacNoNormalize (9 ms) 59: [ RUN ] AutocorrTest.EacCos -59: [ OK ] AutocorrTest.EacCos (9 ms) +59: [ OK ] AutocorrTest.EacCos (16 ms) 59: [ RUN ] AutocorrTest.EacVector -59: [ OK ] AutocorrTest.EacVector (15 ms) +59: [ OK ] AutocorrTest.EacVector (36 ms) 59: [ RUN ] AutocorrTest.EacRcross 59: [ OK ] AutocorrTest.EacRcross (1 ms) 59: [ RUN ] AutocorrTest.EacP0 -59: [ OK ] AutocorrTest.EacP0 (18 ms) +59: [ OK ] AutocorrTest.EacP0 (35 ms) 59: [ RUN ] AutocorrTest.EacP1 -59: [ OK ] AutocorrTest.EacP1 (15 ms) +59: [ OK ] AutocorrTest.EacP1 (28 ms) 59: [ RUN ] AutocorrTest.EacP2 -59: [ OK ] AutocorrTest.EacP2 (32 ms) +59: [ OK ] AutocorrTest.EacP2 (68 ms) 59: [ RUN ] AutocorrTest.EacP3 59: [ OK ] AutocorrTest.EacP3 (2 ms) 59: [ RUN ] AutocorrTest.EacP4 -59: [ OK ] AutocorrTest.EacP4 (16 ms) -59: [----------] 10 tests from AutocorrTest (126 ms total) +59: [ OK ] AutocorrTest.EacP4 (28 ms) +59: [----------] 10 tests from AutocorrTest (254 ms total) 59: 59: [----------] 10 tests from ExpfitTest 59: [ RUN ] ExpfitTest.EffnEXP1 @@ -257594,18 +257718,18 @@ 59: [ RUN ] ExpfitTest.EffnEXP5 59: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 59: [ RUN ] ExpfitTest.EffnEXP7 -59: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +59: [ OK ] ExpfitTest.EffnEXP7 (5 ms) 59: [ RUN ] ExpfitTest.EffnEXP9 -59: [ OK ] ExpfitTest.EffnEXP9 (7 ms) +59: [ OK ] ExpfitTest.EffnEXP9 (9 ms) 59: [ RUN ] ExpfitTest.EffnERF -59: [ OK ] ExpfitTest.EffnERF (1 ms) +59: [ OK ] ExpfitTest.EffnERF (3 ms) 59: [ RUN ] ExpfitTest.EffnERREST -59: [ OK ] ExpfitTest.EffnERREST (1 ms) +59: [ OK ] ExpfitTest.EffnERREST (5 ms) 59: [ RUN ] ExpfitTest.EffnVAC 59: [ OK ] ExpfitTest.EffnVAC (3 ms) 59: [ RUN ] ExpfitTest.EffnPRES -59: [ OK ] ExpfitTest.EffnPRES (6 ms) -59: [----------] 10 tests from ExpfitTest (36 ms total) +59: [ OK ] ExpfitTest.EffnPRES (10 ms) +59: [----------] 10 tests from ExpfitTest (47 ms total) 59: 59: [----------] 1 test from ManyAutocorrelationTest 59: [ RUN ] ManyAutocorrelationTest.Empty @@ -257613,9 +257737,9 @@ 59: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 21 tests from 3 test suites ran. (169 ms total) +59: [==========] 21 tests from 3 test suites ran. (309 ms total) 59: [ PASSED ] 21 tests. -59/96 Test #59: CorrelationsTest ............................. Passed 0.25 sec +59/96 Test #59: CorrelationsTest ............................. Passed 0.38 sec test 60 Start 60: AnalysisDataUnitTests @@ -257626,12 +257750,12 @@ 60: [----------] Global test environment set-up. 60: [----------] 3 tests from AnalysisDataInitializationTest 60: [ RUN ] AnalysisDataInitializationTest.BasicInitialization -60: [ OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms) +60: [ OK ] AnalysisDataInitializationTest.BasicInitialization (1 ms) 60: [ RUN ] AnalysisDataInitializationTest.ChecksMultiColumnModules 60: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) 60: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 60: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) -60: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) +60: [----------] 3 tests from AnalysisDataInitializationTest (2 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = gmx::test::(anonymous namespace)::SimpleInputData 60: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly @@ -257650,7 +257774,7 @@ 60: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/0 (3 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 60: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -257707,22 +257831,22 @@ 60: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) 60: 60: [----------] 4 tests from AnalysisArrayDataTest 60: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly -60: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (0 ms) +60: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (7 ms) 60: [ RUN ] AnalysisArrayDataTest.StorageWorks 60: [ OK ] AnalysisArrayDataTest.StorageWorks (0 ms) 60: [ RUN ] AnalysisArrayDataTest.CanSetXAxis 60: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 60: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 60: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) -60: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) +60: [----------] 4 tests from AnalysisArrayDataTest (7 ms total) 60: 60: [----------] 6 tests from AverageModuleTest 60: [ RUN ] AverageModuleTest.BasicTest -60: [ OK ] AverageModuleTest.BasicTest (5 ms) +60: [ OK ] AverageModuleTest.BasicTest (1 ms) 60: [ RUN ] AverageModuleTest.HandlesMultipointData 60: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 60: [ RUN ] AverageModuleTest.HandlesMultipleDataSets @@ -257733,7 +257857,7 @@ 60: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 60: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 60: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -60: [----------] 6 tests from AverageModuleTest (10 ms total) +60: [----------] 6 tests from AverageModuleTest (3 ms total) 60: 60: [----------] 2 tests from FrameAverageModuleTest 60: [ RUN ] FrameAverageModuleTest.BasicTest @@ -257773,7 +257897,7 @@ 60: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 60: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 3 tests from WeightedHistogramModuleTest (3 ms total) +60: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 60: 60: [----------] 3 tests from BinAverageModuleTest 60: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -257802,12 +257926,12 @@ 60: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 60: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 60: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 3 tests from LifetimeModuleTest (2 ms total) +60: [----------] 3 tests from LifetimeModuleTest (1 ms total) 60: 60: [----------] Global test environment tear-down 60: [==========] 69 tests from 14 test suites ran. (33 ms total) 60: [ PASSED ] 69 tests. -60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.11 sec +60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.12 sec test 61 Start 61: CoordinateIOTests @@ -257855,7 +257979,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (0 ms) +61: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 61: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -257867,7 +257991,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (0 ms) +61: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 61: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -257889,10 +258013,10 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (5 ms) 61: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 61: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -61: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +61: [----------] 5 tests from TrajectoryFrameWriterTest (9 ms total) 61: 61: [----------] 5 tests from OutputAdapterContainer 61: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -257965,7 +258089,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (0 ms) +61: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 61: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -258023,7 +258147,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (0 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -258084,7 +258208,7 @@ 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (7 ms total) +61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (8 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -258123,7 +258247,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) -61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total) +61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -258178,7 +258302,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -258223,7 +258347,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) -61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (8 ms total) +61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -258262,7 +258386,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) -61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) +61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (2 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -258271,7 +258395,7 @@ 61: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 (0 ms) 61: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 61: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 (0 ms) -61: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles (0 ms total) +61: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles (1 ms total) 61: 61: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles 61: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/0 @@ -258298,7 +258422,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms) -61: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +61: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total) 61: 61: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -258397,13 +258521,13 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) +61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) 61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 67 tests from 20 test suites ran. (46 ms total) +61: [==========] 67 tests from 20 test suites ran. (54 ms total) 61: [ PASSED ] 67 tests. -61/96 Test #61: CoordinateIOTests ............................ Passed 0.12 sec +61/96 Test #61: CoordinateIOTests ............................ Passed 0.14 sec test 62 Start 62: TrajectoryAnalysisUnitTests @@ -258425,7 +258549,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesSimpleAngles (6 ms) +62: [ OK ] AngleModuleTest.ComputesSimpleAngles (10 ms) 62: [ RUN ] AngleModuleTest.ComputesDihedrals 62: Analyzed topology coordinates 62: @@ -258464,7 +258588,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) +62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 62: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 62: Analyzed topology coordinates 62: @@ -258477,7 +258601,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (5 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 62: Analyzed topology coordinates 62: @@ -258505,7 +258629,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) 62: [ RUN ] AngleModuleTest.ComputesMultipleAngles 62: Analyzed topology coordinates 62: @@ -258531,7 +258655,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +62: [ OK ] AngleModuleTest.HandlesDynamicSelections (5 ms) 62: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 62: Analyzed topology coordinates 62: @@ -258558,7 +258682,7 @@ 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -62: [----------] 11 tests from AngleModuleTest (26 ms total) +62: [----------] 11 tests from AngleModuleTest (34 ms total) 62: 62: [----------] 5 tests from ClustsizeTest 62: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -258578,7 +258702,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 1, cmax: 6, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) 62: [ RUN ] ClustsizeTest.MolDefaultCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -258587,7 +258711,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) +62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (9 ms) 62: [ RUN ] ClustsizeTest.MolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -258596,7 +258720,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 1, cmax: 6, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (2 ms) +62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 62: [ RUN ] ClustsizeTest.MolCSize 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -258605,8 +258729,8 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolCSize (3 ms) -62: [----------] 5 tests from ClustsizeTest (13 ms total) +62: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) +62: [----------] 5 tests from ClustsizeTest (15 ms total) 62: 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -258641,7 +258765,7 @@ 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (6 ms total) +62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) 62: 62: [----------] 4 tests from ConvertTrjModuleTest 62: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -258649,13 +258773,13 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (18 ms) +62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (16 ms) 62: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) +62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (9 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -258670,7 +258794,7 @@ 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -62: [----------] 4 tests from ConvertTrjModuleTest (28 ms total) +62: [----------] 4 tests from ConvertTrjModuleTest (29 ms total) 62: 62: [----------] 6 tests from DistanceModuleTest 62: [ RUN ] DistanceModuleTest.ComputesDistances @@ -258727,7 +258851,7 @@ 62: Number of samples: 3 62: Average distance: 1.72076 nm 62: Standard deviation: 1.24839 nm -62: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) +62: [ OK ] DistanceModuleTest.HandlesDynamicSelections (3 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 62: Analyzed topology coordinates 62: @@ -258761,7 +258885,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (6 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (8 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 62: Analyzed topology coordinates 62: @@ -258778,8 +258902,8 @@ 62: Number of samples: 10 62: Average distance: 1.82913 nm 62: Standard deviation: 0.78478 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (7 ms) -62: [----------] 6 tests from DistanceModuleTest (33 ms total) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (6 ms) +62: [----------] 6 tests from DistanceModuleTest (34 ms total) 62: 62: [----------] 2 tests from ExtractClusterModuleTest 62: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -258787,13 +258911,13 @@ 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 -62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (4 ms) +62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (7 ms) 62: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) -62: [----------] 2 tests from ExtractClusterModuleTest (7 ms total) +62: [----------] 2 tests from ExtractClusterModuleTest (9 ms total) 62: 62: [----------] 2 tests from FreeVolumeModuleTest 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -258862,7 +258986,7 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 62: Fractional free volume 0.194 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (43 ms) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (71 ms) 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -258919,8 +259043,8 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 62: Fractional free volume 0.200 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (44 ms) -62: [----------] 2 tests from FreeVolumeModuleTest (88 ms total) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (69 ms) +62: [----------] 2 tests from FreeVolumeModuleTest (141 ms total) 62: 62: [----------] 13 tests from MsdModuleTest 62: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -258936,7 +259060,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) +62: [ OK ] MsdModuleTest.threeDimensionalDiffusion (4 ms) 62: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -258964,7 +259088,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -259018,7 +259142,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 987758507 +62: Setting the LD random seed to 2037383095 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259047,7 +259171,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.multipleGroupsWork (34 ms) +62: [ OK ] MsdModuleTest.multipleGroupsWork (25 ms) 62: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -259087,7 +259211,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 62: Analyzed 21 frames, last time 2.000 -62: Setting the LD random seed to -134270004 +62: Setting the LD random seed to -47780033 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259152,7 +259276,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1107912705 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1944584015 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259181,7 +259305,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartLessThanDt (11 ms) +62: [ OK ] MsdModuleTest.trestartLessThanDt (12 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -259219,7 +259343,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -603992138 +62: Setting the LD random seed to 1868816174 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259248,7 +259372,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDt (19 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDt (14 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -259284,7 +259408,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1170144764 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 2078006519 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259351,7 +259475,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -119809 +62: Setting the LD random seed to -1082395393 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259380,7 +259504,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.molTest (15 ms) +62: [ OK ] MsdModuleTest.molTest (18 ms) 62: [ RUN ] MsdModuleTest.beginFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -259420,7 +259544,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -543229441 +62: Setting the LD random seed to -614465601 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259449,7 +259573,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.beginFit (16 ms) +62: [ OK ] MsdModuleTest.beginFit (17 ms) 62: [ RUN ] MsdModuleTest.endFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -259489,7 +259613,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -68190723 +62: Setting the LD random seed to -1342767110 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259518,7 +259642,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.endFit (13 ms) +62: [ OK ] MsdModuleTest.endFit (17 ms) 62: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -259561,7 +259685,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 2012200945 +62: Setting the LD random seed to -75780355 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259590,8 +259714,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms) -62: [----------] 13 tests from MsdModuleTest (166 ms total) +62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms) +62: [----------] 13 tests from MsdModuleTest (168 ms total) 62: 62: [----------] 9 tests from PairDistanceModuleTest 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -259606,7 +259730,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesAllDistances (7 ms) +62: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 62: Analyzed topology coordinates 62: @@ -259632,7 +259756,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (5 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 62: Analyzed topology coordinates 62: @@ -259711,7 +259835,7 @@ 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -62: [----------] 9 tests from PairDistanceModuleTest (20 ms total) +62: [----------] 9 tests from PairDistanceModuleTest (18 ms total) 62: 62: [----------] 5 tests from RdfModuleTest 62: [ RUN ] RdfModuleTest.BasicTest @@ -259726,7 +259850,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.BasicTest (12 ms) +62: [ OK ] RdfModuleTest.BasicTest (13 ms) 62: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 62: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 @@ -259757,7 +259881,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesSurf (9 ms) +62: [ OK ] RdfModuleTest.CalculatesSurf (10 ms) 62: [ RUN ] RdfModuleTest.CalculatesXY 62: Analyzed topology coordinates 62: @@ -259770,8 +259894,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesXY (12 ms) -62: [----------] 5 tests from RdfModuleTest (54 ms total) +62: [ OK ] RdfModuleTest.CalculatesXY (13 ms) +62: [----------] 5 tests from RdfModuleTest (58 ms total) 62: 62: [----------] 5 tests from SasaModuleTest 62: [ RUN ] SasaModuleTest.BasicTest @@ -259817,7 +259941,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.BasicTest (15 ms) +62: [ OK ] SasaModuleTest.BasicTest (7 ms) 62: [ RUN ] SasaModuleTest.HandlesSelectedResidues 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -259861,7 +259985,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesSelectedResidues (10 ms) +62: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 62: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -259905,7 +260029,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (6 ms) +62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -259949,7 +260073,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (6 ms) +62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (5 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -259993,8 +260117,8 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (5 ms) -62: [----------] 5 tests from SasaModuleTest (45 ms total) +62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) +62: [----------] 5 tests from SasaModuleTest (25 ms total) 62: 62: [----------] 8 tests from SelectModuleTest 62: [ RUN ] SelectModuleTest.BasicTest @@ -260026,7 +260150,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -260056,7 +260180,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) +62: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 62: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -260127,14 +260251,14 @@ 62: [ RUN ] SurfaceAreaTest.SurfacePoints42 62: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 62: [ RUN ] SurfaceAreaTest.SurfacePoints122 -62: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) +62: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 62: [ RUN ] SurfaceAreaTest.Computes100Points 62: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -62: [----------] 10 tests from SurfaceAreaTest (7 ms total) +62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) +62: [----------] 10 tests from SurfaceAreaTest (8 ms total) 62: 62: [----------] 4 tests from TopologyInformation 62: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -260196,7 +260320,7 @@ 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -62: Setting the LD random seed to 1591306927 +62: Setting the LD random seed to -42244150 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -260210,8 +260334,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (218 ms) -62: [----------] 4 tests from TopologyInformation (220 ms total) +62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (295 ms) +62: [----------] 4 tests from TopologyInformation (298 ms total) 62: 62: [----------] 4 tests from TrajectoryModuleTest 62: [ RUN ] TrajectoryModuleTest.BasicTest @@ -260274,7 +260398,7 @@ 62: using another file format for your input. 62: 62: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -62: [----------] 4 tests from TrajectoryModuleTest (7 ms total) +62: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 62: 62: [----------] 5 tests from UnionFinderTest 62: [ RUN ] UnionFinderTest.WorksEmpty @@ -260327,7 +260451,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (21 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (26 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260360,7 +260484,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260393,7 +260517,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260426,7 +260550,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260459,7 +260583,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260492,7 +260616,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (18 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260525,7 +260649,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260558,7 +260682,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260591,7 +260715,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260624,7 +260748,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260657,7 +260781,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260690,7 +260814,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260723,7 +260847,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260756,7 +260880,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260789,7 +260913,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260822,7 +260946,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260855,7 +260979,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260888,7 +261012,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260921,7 +261045,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260954,7 +261078,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -260987,7 +261111,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261020,7 +261144,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261053,7 +261177,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261086,7 +261210,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261119,7 +261243,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261152,7 +261276,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261185,7 +261309,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261218,7 +261342,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261251,7 +261375,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261284,7 +261408,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261317,7 +261441,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261350,7 +261474,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261383,7 +261507,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261416,7 +261540,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261449,7 +261573,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261482,7 +261606,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261515,7 +261639,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261548,7 +261672,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (28 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261581,7 +261705,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261614,7 +261738,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261647,7 +261771,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261680,7 +261804,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261713,7 +261837,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261746,7 +261870,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261779,7 +261903,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261812,7 +261936,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261845,7 +261969,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (23 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261878,7 +262002,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261911,7 +262035,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261944,7 +262068,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261977,7 +262101,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (19 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262010,7 +262134,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262043,7 +262167,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262076,7 +262200,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262109,7 +262233,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262142,7 +262266,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262175,7 +262299,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262208,7 +262332,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262241,7 +262365,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262274,7 +262398,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (21 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262307,7 +262431,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262340,7 +262464,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262373,7 +262497,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262406,7 +262530,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262439,7 +262563,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262472,7 +262596,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262538,7 +262662,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (21 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262571,7 +262695,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262604,7 +262728,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262637,7 +262761,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262670,7 +262794,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (21 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262703,7 +262827,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262736,7 +262860,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262769,7 +262893,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262802,7 +262926,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262868,7 +262992,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262901,7 +263025,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262934,7 +263058,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -262967,7 +263091,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263000,7 +263124,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263033,7 +263157,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263066,7 +263190,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263099,7 +263223,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263132,7 +263256,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263165,7 +263289,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263198,7 +263322,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263231,7 +263355,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263264,7 +263388,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263297,7 +263421,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263330,7 +263454,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263396,7 +263520,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263429,7 +263553,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263462,7 +263586,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263561,7 +263685,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263594,7 +263718,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263660,7 +263784,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263693,7 +263817,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263726,7 +263850,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263792,7 +263916,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (20 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263858,7 +263982,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (19 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263891,7 +264015,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263924,7 +264048,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263957,7 +264081,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263990,7 +264114,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264023,7 +264147,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264056,7 +264180,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264089,7 +264213,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264122,7 +264246,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264155,7 +264279,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264188,7 +264312,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264221,7 +264345,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264254,7 +264378,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264287,7 +264411,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264320,7 +264444,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264353,7 +264477,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264386,7 +264510,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264419,7 +264543,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264452,7 +264576,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264485,7 +264609,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264518,7 +264642,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264551,7 +264675,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264584,7 +264708,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264617,7 +264741,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264650,7 +264774,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264683,7 +264807,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264716,7 +264840,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264749,7 +264873,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264782,7 +264906,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264815,7 +264939,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264848,7 +264972,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264881,7 +265005,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264914,7 +265038,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -264947,7 +265071,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265013,7 +265137,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265079,7 +265203,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265112,7 +265236,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265178,7 +265302,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265211,7 +265335,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265244,7 +265368,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265277,7 +265401,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265310,7 +265434,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265343,7 +265467,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265376,7 +265500,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265409,7 +265533,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265442,7 +265566,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265508,7 +265632,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265541,7 +265665,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265574,7 +265698,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265607,7 +265731,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265640,7 +265764,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265673,7 +265797,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265706,7 +265830,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265739,7 +265863,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265772,7 +265896,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265805,7 +265929,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265871,7 +265995,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265904,7 +266028,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265937,7 +266061,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265970,7 +266094,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266003,7 +266127,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266036,7 +266160,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266069,7 +266193,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266102,7 +266226,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266168,7 +266292,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266201,7 +266325,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266234,7 +266358,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266267,7 +266391,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266300,7 +266424,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266333,7 +266457,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266366,7 +266490,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266432,7 +266556,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266465,7 +266589,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266498,7 +266622,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266531,7 +266655,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266564,7 +266688,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266597,7 +266721,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266630,8 +266754,8 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (11 ms) -62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2655 ms total) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) +62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2457 ms total) 62: 62: [----------] 3 tests from GyrateTests/GyrateModuleTest 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -266639,20 +266763,20 @@ 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (19 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (26 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (5 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (5 ms) -62: [----------] 3 tests from GyrateTests/GyrateModuleTest (29 ms total) +62: [----------] 3 tests from GyrateTests/GyrateModuleTest (36 ms total) 62: 62: [----------] 96 tests from HBondTests/HbondModuleTest 62: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -266672,7 +266796,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/0 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/0 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266690,7 +266814,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/1 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/1 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266708,7 +266832,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/2 (11 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/2 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/3 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266726,7 +266850,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/3 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/3 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/4 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266744,7 +266868,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/4 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/4 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/5 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266762,7 +266886,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/5 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/5 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/6 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266780,7 +266904,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/6 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/6 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/7 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266798,7 +266922,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/7 (11 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/7 (14 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/8 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266816,7 +266940,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/8 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/8 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/9 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266834,7 +266958,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/9 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/9 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/10 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266870,7 +266994,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/11 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/11 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/12 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266888,7 +267012,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/12 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/12 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/13 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266906,7 +267030,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/13 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/13 (11 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/14 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266924,7 +267048,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/14 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/14 (14 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/15 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266942,7 +267066,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/15 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/15 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/16 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266960,7 +267084,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/16 (17 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/16 (12 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/17 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -266996,7 +267120,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/18 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/18 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/19 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267032,7 +267156,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/20 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/20 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/21 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267050,7 +267174,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/21 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/21 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/22 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267086,7 +267210,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/23 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/23 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/24 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267104,7 +267228,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/24 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/24 (13 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/25 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267122,7 +267246,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/25 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/25 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/26 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267140,7 +267264,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/26 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/26 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/27 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267158,7 +267282,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/27 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/27 (11 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/28 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267176,7 +267300,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/28 (16 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/28 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/29 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267194,7 +267318,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/29 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/29 (15 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/30 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267212,7 +267336,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/30 (11 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/30 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/31 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267230,7 +267354,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/31 (16 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/31 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/32 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267249,7 +267373,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/32 (101 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/32 (106 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/33 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267268,7 +267392,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/33 (106 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/33 (88 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/34 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267287,7 +267411,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/34 (107 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/34 (79 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/35 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267306,7 +267430,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/35 (103 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/35 (73 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/36 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267325,7 +267449,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/36 (117 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/36 (108 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/37 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267344,7 +267468,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/37 (90 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/37 (98 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/38 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267363,7 +267487,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/38 (98 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/38 (99 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/39 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267382,7 +267506,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/39 (102 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/39 (70 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/40 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267401,7 +267525,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/40 (93 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/40 (84 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/41 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267420,7 +267544,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/41 (103 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/41 (69 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/42 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267439,7 +267563,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/42 (112 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/42 (70 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/43 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267458,7 +267582,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/43 (113 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/43 (83 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/44 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267477,7 +267601,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/44 (109 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/44 (81 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/45 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267496,7 +267620,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/45 (100 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/45 (70 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/46 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267515,7 +267639,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/46 (97 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/46 (63 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/47 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267534,7 +267658,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/47 (97 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/47 (66 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/48 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267554,7 +267678,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/48 (101 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/48 (71 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/49 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267574,7 +267698,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/49 (100 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/49 (53 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/50 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267594,7 +267718,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/50 (107 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/50 (78 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/51 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267614,7 +267738,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/51 (103 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/51 (59 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/52 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267634,7 +267758,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/52 (102 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/52 (71 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/53 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267654,7 +267778,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/53 (102 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/53 (60 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/54 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267674,7 +267798,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/54 (94 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/54 (79 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/55 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267694,7 +267818,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/55 (94 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/55 (66 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/56 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267714,7 +267838,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/56 (102 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/56 (63 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/57 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267734,7 +267858,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/57 (99 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/57 (64 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/58 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267754,7 +267878,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/58 (89 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/58 (74 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/59 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267774,7 +267898,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/59 (86 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/59 (65 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/60 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267794,7 +267918,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/60 (93 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/60 (76 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/61 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267814,7 +267938,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/61 (84 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/61 (67 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/62 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267834,7 +267958,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/62 (91 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/62 (69 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/63 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267854,7 +267978,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/63 (98 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/63 (72 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/64 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267872,7 +267996,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/64 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/64 (108 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/65 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267890,7 +268014,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/65 (89 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/65 (84 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/66 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267908,7 +268032,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/66 (79 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/66 (66 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/67 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267926,7 +268050,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/67 (92 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/67 (65 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/68 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267944,7 +268068,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/68 (86 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/68 (73 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/69 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267962,7 +268086,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/69 (94 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/69 (71 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/70 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267980,7 +268104,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/70 (86 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/70 (55 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/71 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267998,7 +268122,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/71 (91 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/71 (58 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/72 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268016,7 +268140,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/72 (99 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/72 (61 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/73 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268034,7 +268158,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/73 (96 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/73 (67 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/74 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268052,7 +268176,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/74 (102 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/74 (83 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/75 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268070,7 +268194,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/75 (92 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/75 (70 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/76 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268088,7 +268212,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/76 (93 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/76 (70 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/77 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268106,7 +268230,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/77 (95 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/77 (65 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/78 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268124,7 +268248,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/78 (99 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/78 (58 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/79 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268142,7 +268266,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/79 (101 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/79 (61 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/80 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268160,7 +268284,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/80 (81 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/80 (53 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/81 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268178,7 +268302,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/81 (74 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/81 (49 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/82 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268196,7 +268320,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/82 (87 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/82 (55 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/83 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268214,7 +268338,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/83 (84 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/83 (52 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/84 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268232,7 +268356,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/84 (86 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/84 (59 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/85 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268250,7 +268374,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/85 (83 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/85 (52 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/86 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268268,7 +268392,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/86 (85 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/86 (56 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/87 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268286,7 +268410,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/87 (92 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/87 (53 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/88 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268304,7 +268428,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/88 (85 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/88 (51 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/89 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268322,7 +268446,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/89 (94 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/89 (61 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/90 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268340,7 +268464,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/90 (98 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/90 (56 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/91 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268358,7 +268482,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/91 (99 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/91 (64 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/92 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268376,7 +268500,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/92 (100 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/92 (74 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/93 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268394,7 +268518,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/93 (99 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/93 (57 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/94 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268412,7 +268536,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/94 (96 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/94 (57 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/95 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.3/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268430,8 +268554,8 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/95 (91 ms) -62: [----------] 96 tests from HBondTests/HbondModuleTest (6920 ms total) +62: [ OK ] HBondTests/HbondModuleTest.Works/95 (66 ms) +62: [----------] 96 tests from HBondTests/HbondModuleTest (5197 ms total) 62: 62: [----------] 4 tests from MoleculeTests/ScatteringModule 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -268457,7 +268581,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (10 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (7 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -268489,7 +268613,7 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (177 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (163 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -268513,7 +268637,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (14 ms) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (10 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -268545,13 +268669,13 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) -62: [----------] 4 tests from MoleculeTests/ScatteringModule (248 ms total) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (47 ms) +62: [----------] 4 tests from MoleculeTests/ScatteringModule (231 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 393 tests from 21 test suites ran. (10604 ms total) +62: [==========] 393 tests from 21 test suites ran. (8801 ms total) 62: [ PASSED ] 393 tests. -62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 10.69 sec +62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 8.89 sec test 63 Start 63: EnergyAnalysisUnitTests @@ -268576,8 +268700,8 @@ 63: 63: 63: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -63: [ OK ] DhdlTest.ExtractDhdl (22 ms) -63: [----------] 1 test from DhdlTest (23 ms total) +63: [ OK ] DhdlTest.ExtractDhdl (11 ms) +63: [----------] 1 test from DhdlTest (11 ms total) 63: 63: [----------] 1 test from OriresTest 63: [ RUN ] OriresTest.ExtractOrires @@ -268588,8 +268712,8 @@ 63: End your selection with 0 63: Selecting all 7 orientation restraints 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -63: [ OK ] OriresTest.ExtractOrires (20 ms) -63: [----------] 1 test from OriresTest (21 ms total) +63: [ OK ] OriresTest.ExtractOrires (16 ms) +63: [----------] 1 test from OriresTest (16 ms total) 63: 63: [----------] 5 tests from EnergyTest 63: [ RUN ] EnergyTest.ExtractEnergy @@ -268620,7 +268744,7 @@ 63: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -63: [ OK ] EnergyTest.ExtractEnergy (4 ms) +63: [ OK ] EnergyTest.ExtractEnergy (3 ms) 63: [ RUN ] EnergyTest.ExtractEnergyByNumber 63: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: @@ -268679,7 +268803,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 63: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -63: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) +63: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 63: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 63: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 63: @@ -268706,7 +268830,7 @@ 63: Energy Average Err.Est. RMSD Tot-Drift 63: ------------------------------------------------------------------------------- 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -63: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) +63: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (6 ms) 63: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 63: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 63: @@ -268735,7 +268859,7 @@ 63: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms) -63: [----------] 5 tests from EnergyTest (13 ms total) +63: [----------] 5 tests from EnergyTest (14 ms total) 63: 63: [----------] 3 tests from ViscosityTest 63: [ RUN ] ViscosityTest.EinsteinViscosity @@ -268761,7 +268885,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosity (18 ms) +63: [ OK ] ViscosityTest.EinsteinViscosity (36 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 63: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -268785,7 +268909,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (25 ms) +63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (33 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 63: Opened /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -268809,13 +268933,13 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (10 ms) -63: [----------] 3 tests from ViscosityTest (54 ms total) +63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (42 ms) +63: [----------] 3 tests from ViscosityTest (114 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (112 ms total) +63: [==========] 12 tests from 5 test suites ran. (158 ms total) 63: [ PASSED ] 12 tests. -63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.19 sec +63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.23 sec test 64 Start 64: ToolUnitTests @@ -268855,7 +268979,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -946602635 +64: Setting the LD random seed to -1212363305 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -268885,7 +269009,7 @@ 64: comm-mode = Linear 64: nstcomm = 100 64: bd-fric = 0 -64: ld-seed = -946602635 +64: ld-seed = -1212363305 64: emtol = 10 64: emstep = 0.01 64: niter = 20 @@ -271790,21 +271914,21 @@ 64: Compressed X: 156 (total 156 atoms) 64: Or. Res. Fit: 156 (total 156 atoms) 64: QMMM : 156 (total 156 atoms) -64: [ OK ] DumpTest.WorksWithTpr (7 ms) +64: [ OK ] DumpTest.WorksWithTpr (8 ms) 64: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -64: [----------] 2 tests from DumpTest (8 ms total) +64: [----------] 2 tests from DumpTest (9 ms total) 64: 64: [----------] 3 tests from HelpwritingTest 64: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -64: [ OK ] HelpwritingTest.ConvertTprWritesHelp (6 ms) +64: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) 64: [ RUN ] HelpwritingTest.DumpWritesHelp 64: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 64: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 64: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -64: [----------] 3 tests from HelpwritingTest (7 ms total) +64: [----------] 3 tests from HelpwritingTest (1 ms total) 64: 64: [----------] 7 tests from GmxMakeNdx 64: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -271834,7 +271958,7 @@ 64: 'ri': residue index 64: 64: > -64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) +64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (7 ms) 64: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file @@ -271883,7 +272007,7 @@ 64: 'ri': residue index 64: 64: > -64: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) +64: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) 64: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file @@ -271918,7 +272042,7 @@ 64: Group is empty 64: 64: > -64: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) +64: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) 64: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 64: Going to read 1 old index file(s) 64: Deducing 6 atoms in the system from indices in the index file @@ -271982,8 +272106,8 @@ 64: Splitting group 1 'Water' into atoms 64: 64: > -64: [ OK ] GmxMakeNdx.Splitat (1 ms) -64: [----------] 7 tests from GmxMakeNdx (11 ms total) +64: [ OK ] GmxMakeNdx.Splitat (0 ms) +64: [----------] 7 tests from GmxMakeNdx (12 ms total) 64: 64: [----------] 4 tests from ReportMethodsTest 64: @@ -272016,7 +272140,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to 1859125214 +64: Setting the LD random seed to 2134851059 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -272050,7 +272174,7 @@ 64: with a cut-off of 1 nm. 64: A single cut-off of 1.1 nm was used for Van der Waals interactions. 64: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -64: [----------] 4 tests from ReportMethodsTest (2 ms total) +64: [----------] 4 tests from ReportMethodsTest (1 ms total) 64: 64: [----------] 4 tests from ConvertTprTest 64: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -272089,7 +272213,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to -1082208257 +64: Setting the LD random seed to 1979559807 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -272139,7 +272263,7 @@ 64: Run end step 200000 64: Run end time 200 ps 64: -64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (247 ms) +64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (217 ms) 64: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -272174,7 +272298,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to -270008529 +64: Setting the LD random seed to 1660665849 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -272206,7 +272330,7 @@ 64: Run end step 100000 64: Run end time 100 ps 64: -64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (245 ms) +64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (216 ms) 64: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -272242,7 +272366,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Setting nsteps to 102 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to -1688458678 +64: Setting the LD random seed to 1064696446 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -272273,7 +272397,7 @@ 64: Run end step 102 64: Run end time 0.102 ps 64: -64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (244 ms) +64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (216 ms) 64: [ RUN ] ConvertTprTest.generateVelocitiesTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -272308,7 +272432,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to -521560137 +64: Setting the LD random seed to 1845491687 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -272322,8 +272446,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprTest.generateVelocitiesTest (245 ms) -64: [----------] 4 tests from ConvertTprTest (984 ms total) +64: [ OK ] ConvertTprTest.generateVelocitiesTest (214 ms) +64: [----------] 4 tests from ConvertTprTest (864 ms total) 64: 64: [----------] 1 test from ConvertTprNoVelocityTest 64: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -272361,7 +272485,7 @@ 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -64: Setting the LD random seed to 2097111021 +64: Setting the LD random seed to -1786061313 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -272373,8 +272497,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (247 ms) -64: [----------] 1 test from ConvertTprNoVelocityTest (247 ms total) +64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (226 ms) +64: [----------] 1 test from ConvertTprNoVelocityTest (226 ms total) 64: 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -272391,7 +272515,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (8 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -272421,7 +272545,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -272438,7 +272562,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -272562,7 +272686,7 @@ 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (8 ms total) +64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (16 ms total) 64: 64: [----------] 30 tests from Works/TrjconvDumpTest 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -272931,9 +273055,9 @@ 64: [----------] 30 tests from Works/TrjconvDumpTest (11 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 63 tests from 8 test suites ran. (1784 ms total) +64: [==========] 63 tests from 8 test suites ran. (1589 ms total) 64: [ PASSED ] 63 tests. -64/96 Test #64: ToolUnitTests ................................ Passed 1.88 sec +64/96 Test #64: ToolUnitTests ................................ Passed 1.68 sec test 65 Start 65: ToolWithLeaksUnitTests @@ -272994,7 +273118,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -65: Setting the LD random seed to -341340434 +65: Setting the LD random seed to -19931963 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -273009,8 +273133,8 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprTest.selectIndexTest (251 ms) -65: [----------] 1 test from ConvertTprTest (251 ms total) +65: [ OK ] ConvertTprTest.selectIndexTest (257 ms) +65: [----------] 1 test from ConvertTprTest (257 ms total) 65: 65: [----------] 1 test from ConvertTprNoVelocityTest 65: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -273067,7 +273191,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -65: Setting the LD random seed to -1848333 +65: Setting the LD random seed to -2379842 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -273080,11 +273204,11 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (237 ms) -65: [----------] 1 test from ConvertTprNoVelocityTest (237 ms total) +65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (244 ms) +65: [----------] 1 test from ConvertTprNoVelocityTest (244 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 2 test suites ran. (489 ms total) +65: [==========] 2 tests from 2 test suites ran. (502 ms total) 65: [ PASSED ] 2 tests. 65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.57 sec test 66 @@ -273097,14 +273221,14 @@ 66: [----------] Global test environment set-up. 66: [----------] 4 tests from Checkpoint 66: [ RUN ] Checkpoint.ReadingThrowsWhenValueNotPresent -66: [ OK ] Checkpoint.ReadingThrowsWhenValueNotPresent (0 ms) +66: [ OK ] Checkpoint.ReadingThrowsWhenValueNotPresent (1 ms) 66: [ RUN ] Checkpoint.ReadingDoesNotThrowWhenValuePresent 66: [ OK ] Checkpoint.ReadingDoesNotThrowWhenValuePresent (0 ms) 66: [ RUN ] Checkpoint.KvtRoundTripInt64 66: [ OK ] Checkpoint.KvtRoundTripInt64 (0 ms) 66: [ RUN ] Checkpoint.KvtRoundTripReal 66: [ OK ] Checkpoint.KvtRoundTripReal (0 ms) -66: [----------] 4 tests from Checkpoint (0 ms total) +66: [----------] 4 tests from Checkpoint (1 ms total) 66: 66: [----------] 1 test from StructureIOTest 66: [ RUN ] StructureIOTest.ReadTpsConfRetainsChainids @@ -273138,7 +273262,7 @@ 66: [ OK ] ColorMapTest.RoundTrip (0 ms) 66: [ RUN ] ColorMapTest.SearchWorks 66: [ OK ] ColorMapTest.SearchWorks (0 ms) -66: [----------] 4 tests from ColorMapTest (0 ms total) +66: [----------] 4 tests from ColorMapTest (1 ms total) 66: 66: [----------] 4 tests from MatioTest 66: [ RUN ] MatioTest.CanWriteToFile @@ -273150,8 +273274,8 @@ 66: Converted a 4x3 matrix with 4 levels to reals 66: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 66: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) -66: [----------] 4 tests from MatioTest (2 ms total) +66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (5 ms) +66: [----------] 4 tests from MatioTest (6 ms total) 66: 66: [----------] 3 tests from MrcSerializer 66: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -273170,8 +273294,8 @@ 66: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 66: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 66: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -66: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) -66: [----------] 4 tests from MrcDensityMap (2 ms total) +66: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +66: [----------] 4 tests from MrcDensityMap (0 ms total) 66: 66: [----------] 8 tests from MrcDensityMapHeaderTest 66: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -273270,10 +273394,10 @@ 66: [ RUN ] XvgioTest.readXvgRealWorks 66: [ OK ] XvgioTest.readXvgRealWorks (0 ms) 66: [ RUN ] XvgioTest.readXvgIgnoreCommentLineWorks -66: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) +66: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (4 ms) 66: [ RUN ] XvgioTest.readXvgDeprecatedWorks 66: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) -66: [----------] 4 tests from XvgioTest (0 ms total) +66: [----------] 4 tests from XvgioTest (4 ms total) 66: 66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 @@ -273284,7 +273408,7 @@ 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) +66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 66: 66: [----------] 360 tests from FileTypeMatch/FileTypeTest 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -274011,17 +274135,17 @@ 66: 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (1 ms) +66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (3 ms total) +66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 421 tests from 17 test suites ran. (12 ms total) +66: [==========] 421 tests from 17 test suites ran. (22 ms total) 66: [ PASSED ] 421 tests. 66/96 Test #66: FileIOTests .................................. Passed 0.10 sec test 67 @@ -274068,7 +274192,7 @@ 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -67: [----------] 15 tests from IndexBlockTest (3 ms total) +67: [----------] 15 tests from IndexBlockTest (1 ms total) 67: 67: [----------] 11 tests from IndexMapTest 67: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -274106,13 +274230,13 @@ 67: 67: [----------] 15 tests from NeighborhoodSearchTest 67: [ RUN ] NeighborhoodSearchTest.SimpleSearch -67: [ OK ] NeighborhoodSearchTest.SimpleSearch (12 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearch (8 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchBox 67: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (8 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC @@ -274122,7 +274246,7 @@ 67: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 67: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (20 ms) +67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 67: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -274132,16 +274256,16 @@ 67: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 67: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (1 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 67: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -67: [----------] 15 tests from NeighborhoodSearchTest (59 ms total) +67: [----------] 15 tests from NeighborhoodSearchTest (50 ms total) 67: 67: [----------] 13 tests from PositionCalculationTest 67: [ RUN ] PositionCalculationTest.ComputesAtomPositions -67: [ OK ] PositionCalculationTest.ComputesAtomPositions (4 ms) +67: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex -67: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) +67: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (4 ms) 67: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 67: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 67: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions @@ -274164,7 +274288,7 @@ 67: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 67: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -67: [----------] 13 tests from PositionCalculationTest (9 ms total) +67: [----------] 13 tests from PositionCalculationTest (6 ms total) 67: 67: [----------] 33 tests from SelectionCollectionTest 67: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -274180,7 +274304,7 @@ 67: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 67: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions -67: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) +67: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (1 ms) 67: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 67: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 67: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 @@ -274233,7 +274357,7 @@ 67: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 67: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 67: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -67: [----------] 33 tests from SelectionCollectionTest (9 ms total) +67: [----------] 33 tests from SelectionCollectionTest (11 ms total) 67: 67: [----------] 14 tests from SelectionCollectionInteractiveTest 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -274264,7 +274388,7 @@ 67: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -67: [----------] 14 tests from SelectionCollectionInteractiveTest (6 ms total) +67: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 67: 67: [----------] 70 tests from SelectionCollectionDataTest 67: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -274290,7 +274414,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesCharge 67: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc -67: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (4 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 67: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy @@ -274306,7 +274430,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 67: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -67: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword @@ -274314,15 +274438,15 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -67: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (6 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (2 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (2 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (3 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -67: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) +67: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 67: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets @@ -274334,7 +274458,7 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 67: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -67: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 67: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions @@ -274370,19 +274494,19 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 67: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -67: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -67: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 67: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -67: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 67: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 67: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -67: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 67: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis @@ -274400,14 +274524,14 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 67: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -67: [----------] 70 tests from SelectionCollectionDataTest (88 ms total) +67: [----------] 70 tests from SelectionCollectionDataTest (46 ms total) 67: 67: [----------] 17 tests from SelectionOptionTest 67: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -274444,7 +274568,7 @@ 67: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -67: [----------] 17 tests from SelectionOptionTest (4 ms total) +67: [----------] 17 tests from SelectionOptionTest (9 ms total) 67: 67: [----------] 9 tests from SelectionFileOptionTest 67: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -274465,12 +274589,12 @@ 67: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 67: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -67: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +67: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 201 tests from 11 test suites ran. (185 ms total) +67: [==========] 201 tests from 11 test suites ran. (137 ms total) 67: [ PASSED ] 201 tests. -67/96 Test #67: SelectionUnitTests ........................... Passed 0.27 sec +67/96 Test #67: SelectionUnitTests ........................... Passed 0.22 sec test 68 Start 68: MdrunOutputTests @@ -274481,8 +274605,8 @@ 68: [----------] Global test environment set-up. 68: [----------] 1 test from MdrunTest 68: [ RUN ] MdrunTest.WritesHelp -68: [ OK ] MdrunTest.WritesHelp (9 ms) -68: [----------] 1 test from MdrunTest (10 ms total) +68: [ OK ] MdrunTest.WritesHelp (6 ms) +68: [----------] 1 test from MdrunTest (6 ms total) 68: 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -274514,7 +274638,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 2139092625 +68: Setting the LD random seed to -559197779 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -274536,10 +274660,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 23 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.2 +68: Time: 0.025 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 80.944 0.296 +68: Performance: 13.962 1.719 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -274554,7 +274681,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (9 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (23 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -274584,7 +274711,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 2001725919 +68: Setting the LD random seed to -9077061 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -274607,9 +274734,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 187.6 +68: Time: 0.001 0.001 188.6 68: (ns/day) (hour/ns) -68: Performance: 350.981 0.068 +68: Performance: 325.888 0.074 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -274654,7 +274781,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -142610553 +68: Setting the LD random seed to -810561593 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -274677,9 +274804,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 187.3 +68: Time: 0.002 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 359.512 0.067 +68: Performance: 198.189 0.121 68: Reading frame 0 time 0.000 68: # Atoms 3 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -274694,8 +274821,8 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms) -68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (21 ms total) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (5 ms) +68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (35 ms total) 68: 68: [----------] 2 tests from Argon12/OutputFiles 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -274747,14 +274874,11 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.9 +68: Time: 0.002 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 2052.163 0.012 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (6 ms) +68: Performance: 1708.903 0.014 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms) 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -274805,11 +274929,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.3 +68: Time: 0.008 0.004 197.5 68: (ns/day) (hour/ns) -68: Performance: 1521.134 0.016 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms) -68: [----------] 2 tests from Argon12/OutputFiles (13 ms total) +68: Performance: 366.179 0.066 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (20 ms) +68: [----------] 2 tests from Argon12/OutputFiles (26 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/Trajectories 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -274835,7 +274959,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -285214785 +68: Setting the LD random seed to -1745402881 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -274858,10 +274982,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 196.8 +68: Time: 0.029 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 216.647 0.111 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (13 ms) +68: Performance: 41.237 0.582 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (23 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -274885,7 +275009,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to 2013161437 +68: Setting the LD random seed to -16844933 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -274908,10 +275032,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 197.0 +68: Time: 0.012 0.006 197.9 68: (ns/day) (hour/ns) -68: Performance: 198.724 0.121 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (10 ms) +68: Performance: 99.635 0.241 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (11 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -274935,7 +275059,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -404490763 +68: Setting the LD random seed to -820259345 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -274958,11 +275082,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.5 +68: Time: 0.066 0.033 199.7 68: (ns/day) (hour/ns) -68: Performance: 445.585 0.054 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms) -68: [----------] 3 tests from MdrunCanWrite/Trajectories (31 ms total) +68: Performance: 18.189 1.319 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (43 ms) +68: [----------] 3 tests from MdrunCanWrite/Trajectories (78 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -274988,7 +275112,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1168780297 +68: Setting the LD random seed to 2067791773 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275010,11 +275134,14 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 14 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.4 +68: Time: 0.035 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 362.267 0.066 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (7 ms) +68: Performance: 14.739 1.628 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (27 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -275046,7 +275173,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -270444559 +68: Setting the LD random seed to -68583425 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275068,11 +275195,14 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 14 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 186.6 +68: Time: 0.036 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 352.289 0.068 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (7 ms) +68: Performance: 14.512 1.654 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (27 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -275096,7 +275226,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1091150867 +68: Setting the LD random seed to 1878506491 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275122,16 +275252,16 @@ 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.4 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 15.143 1.585 +68: Performance: 15.051 1.595 68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (26 ms) -68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (41 ms total) +68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (81 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 5 test suites ran. (136 ms total) +68: [==========] 12 tests from 5 test suites ran. (249 ms total) 68: [ PASSED ] 12 tests. -68/96 Test #68: MdrunOutputTests ............................. Passed 0.21 sec +68/96 Test #68: MdrunOutputTests ............................. Passed 0.33 sec test 69 Start 69: MdrunModulesTests @@ -275168,14 +275298,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -69027121 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -773337603 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (18 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (14 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -275203,14 +275333,14 @@ 69: Maximum force = 7.3954834e+03 on atom 2 69: Norm of force = 2.7825089e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1124155487 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -263203 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (17 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix @@ -275242,14 +275372,14 @@ 69: Maximum force = 6.1322017e+03 on atom 2 69: Norm of force = 1.7702150e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -536938571 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 2116942835 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (30 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -275279,14 +275409,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1066401770 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -176173233 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (16 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (12 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -275314,14 +275444,14 @@ 69: Maximum force = 6.7827656e+03 on atom 2 69: Norm of force = 1.9608866e+03 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1620607033 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1699225607 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (16 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms) 69: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 69: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 69: [ RUN ] DensityFittingTest.CheckpointWorks @@ -275350,7 +275480,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1225794051 +69: Setting the LD random seed to -1225393153 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -275370,13 +275500,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 19 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 199.2 +69: Time: 0.003 0.001 195.6 69: (ns/day) (hour/ns) -69: Performance: 17.203 1.395 +69: Performance: 190.931 0.126 69: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 69: Can not increase nstlist because an NVE ensemble is used @@ -275394,16 +275521,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 17 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.5 +69: Time: 0.001 0.001 191.6 69: (ns/day) (hour/ns) -69: Performance: 25.420 0.944 +69: Performance: 604.584 0.040 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (45 ms) -69: [----------] 9 tests from DensityFittingTest (148 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (9 ms) +69: [----------] 9 tests from DensityFittingTest (52 ms total) 69: 69: [----------] 4 tests from MimicTest 69: [ RUN ] MimicTest.OneQuantumMol @@ -275443,15 +275567,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 58 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 199.0 +69: Time: 0.000 0.000 187.1 69: (ns/day) (hour/ns) -69: Performance: 17.216 1.394 +69: Performance: 328.250 0.073 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2063019518 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1559491307 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -275462,7 +275586,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.OneQuantumMol (11 ms) +69: [ OK ] MimicTest.OneQuantumMol (6 ms) 69: [ RUN ] MimicTest.AllQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -275500,15 +275624,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 61 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 199.0 +69: Time: 0.000 0.000 184.9 69: (ns/day) (hour/ns) -69: Performance: 17.954 1.337 +69: Performance: 526.727 0.046 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -167878657 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1608511279 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -275519,7 +275643,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.AllQuantumMol (15 ms) +69: [ OK ] MimicTest.AllQuantumMol (4 ms) 69: [ RUN ] MimicTest.TwoQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -275557,15 +275681,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 58 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 199.0 +69: Time: 0.001 0.000 189.0 69: (ns/day) (hour/ns) -69: Performance: 17.338 1.384 +69: Performance: 289.910 0.083 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2098308 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1087774735 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -275576,7 +275700,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.TwoQuantumMol (11 ms) +69: [ OK ] MimicTest.TwoQuantumMol (5 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -275614,15 +275738,12 @@ 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 80 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.009 0.005 198.7 +69: Time: 0.001 0.001 194.2 69: (ns/day) (hour/ns) -69: Performance: 18.454 1.301 +69: Performance: 123.936 0.194 69: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 452721326 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -336659522 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -275641,8 +275762,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.BondCuts (16 ms) -69: [----------] 4 tests from MimicTest (55 ms total) +69: [ OK ] MimicTest.BondCuts (11 ms) +69: [----------] 4 tests from MimicTest (29 ms total) 69: 69: [----------] 2 tests from WithIntegrator/ImdTest 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -275680,11 +275801,11 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 44029. +69: IMD: Listening for IMD connection on port 53603. 69: IMD: -imdwait not set, starting simulation. 69: starting mdrun 'Glycine' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1243721750 +69: Setting the LD random seed to -96886926 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -275707,10 +275828,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.0 +69: Time: 0.001 0.001 189.2 69: (ns/day) (hour/ns) -69: Performance: 484.692 0.050 -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (85 ms) +69: Performance: 782.414 0.031 +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (77 ms) 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -275743,7 +275864,7 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 49315. +69: IMD: Listening for IMD connection on port 44119. 69: IMD: -imdwait not set, starting simulation. 69: 69: Steepest Descents: @@ -275759,7 +275880,7 @@ 69: Potential Energy = 1.1977061e+03 69: Maximum force = 1.7794875e+04 on atom 9 69: Norm of force = 7.8732895e+03 -69: Setting the LD random seed to -268828933 +69: Setting the LD random seed to -176168962 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -275768,13 +275889,13 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (53 ms) -69: [----------] 2 tests from WithIntegrator/ImdTest (140 ms total) +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (55 ms) +69: [----------] 2 tests from WithIntegrator/ImdTest (133 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 15 tests from 3 test suites ran. (358 ms total) +69: [==========] 15 tests from 3 test suites ran. (228 ms total) 69: [ PASSED ] 15 tests. -69/96 Test #69: MdrunModulesTests ............................ Passed 0.44 sec +69/96 Test #69: MdrunModulesTests ............................ Passed 0.31 sec test 70 Start 70: MdrunIOTests @@ -275805,7 +275926,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -396626601 +70: Setting the LD random seed to -1275331143 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -275824,7 +275945,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) +70: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -275852,7 +275973,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -268436099 +70: Setting the LD random seed to -3737609 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -275905,7 +276026,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to 1072152575 +70: Setting the LD random seed to 1996461727 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -275950,7 +276071,7 @@ 70: There were 2 NOTEs 70: 70: There was 1 WARNING -70: Setting the LD random seed to -405078251 +70: Setting the LD random seed to -855180037 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -275971,7 +276092,7 @@ 70: This run will generate roughly 0 Mb of data 70: [ OK ] GromppTest.HandlesMaxwarn (2 ms) 70: [ RUN ] GromppTest.MaxwarnShouldBePositive -70: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +70: [ OK ] GromppTest.MaxwarnShouldBePositive (1 ms) 70: [ RUN ] GromppTest.ValidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -276000,7 +276121,7 @@ 70: 2 3 2 0.613 nm 0.000 nm 70: 70: There were 3 NOTEs -70: Setting the LD random seed to 1629322168 +70: Setting the LD random seed to -427950082 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -276019,7 +276140,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.ValidTransformationCoord (4 ms) +70: [ OK ] GromppTest.ValidTransformationCoord (6 ms) 70: [ RUN ] GromppTest.InvalidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -276045,7 +276166,7 @@ 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 -70: 2 3 2 Setting the LD random seed to -16481 +70: 2 3 2 Setting the LD random seed to -34635913 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -276062,10 +276183,10 @@ 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup -70: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +70: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) 70: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 70: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -70: [----------] 9 tests from GromppTest (20 ms total) +70: [----------] 9 tests from GromppTest (23 ms total) 70: 70: [----------] 6 tests from MdrunTerminationTest 70: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -276092,7 +276213,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -218252353 +70: Setting the LD random seed to -1083244547 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -276115,9 +276236,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 195.1 +70: Time: 0.006 0.003 196.8 70: (ns/day) (hour/ns) -70: Performance: 163.287 0.147 +70: Performance: 83.660 0.287 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -276154,10 +276275,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.3 +70: Time: 0.001 0.001 190.9 70: (ns/day) (hour/ns) -70: Performance: 394.472 0.061 -70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (9 ms) +70: Performance: 424.342 0.057 +70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (10 ms) 70: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -276183,8 +276304,8 @@ 70: starting mdrun 'spc2' 70: 100 steps, 0.1 ps. 70: -70: Step 15: Run time exceeded 0.000 hours, will terminate the run within 200 steps -70: Setting the LD random seed to -175109 +70: Step 12: Run time exceeded 0.000 hours, will terminate the run within 200 steps +70: Setting the LD random seed to -268494857 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -276206,13 +276327,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 36 % of the run time was spent in pair search, +70: NOTE: 32 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 196.9 +70: Time: 0.005 0.003 197.4 70: (ns/day) (hour/ns) -70: Performance: 3848.299 0.006 +70: Performance: 3285.563 0.007 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 102 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -276249,9 +276370,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.4 +70: Time: 0.001 0.001 190.6 70: (ns/day) (hour/ns) -70: Performance: 433.133 0.055 +70: Performance: 430.730 0.056 70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (9 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 70: Generating 1-4 interactions: fudge = 0.5 @@ -276277,7 +276398,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1174408326 +70: Setting the LD random seed to 1810724603 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -276300,9 +276421,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.3 +70: Time: 0.001 0.001 191.9 70: (ns/day) (hour/ns) -70: Performance: 417.177 0.058 +70: Performance: 372.827 0.064 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -276339,9 +276460,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 193.2 +70: Time: 0.001 0.001 193.5 70: (ns/day) (hour/ns) -70: Performance: 437.667 0.055 +70: Performance: 454.500 0.053 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 6 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -276378,9 +276499,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 193.4 +70: Time: 0.001 0.001 193.6 70: (ns/day) (hour/ns) -70: Performance: 424.011 0.057 +70: Performance: 426.172 0.056 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 8 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -276417,9 +276538,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.2 +70: Time: 0.001 0.001 189.0 70: (ns/day) (hour/ns) -70: Performance: 402.653 0.060 +70: Performance: 444.466 0.054 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -276434,14 +276555,14 @@ 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: -70: NOTE: 26 % of the run time was spent in pair search, +70: NOTE: 28 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.000 0.000 172.5 +70: Time: 0.000 0.000 173.2 70: (ns/day) (hour/ns) -70: Performance: 623.731 0.038 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (20 ms) +70: Performance: 759.723 0.032 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (16 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -276466,7 +276587,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -542253395 +70: Setting the LD random seed to -70029577 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -276489,9 +276610,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.0 +70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 414.790 0.058 +70: Performance: 430.049 0.056 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -276528,9 +276649,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.8 +70: Time: 0.001 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 719.309 0.033 +70: Performance: 743.207 0.032 70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (8 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 @@ -276556,7 +276677,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1646764054 +70: Setting the LD random seed to 2105909245 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -276581,7 +276702,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 417.498 0.057 +70: Performance: 460.078 0.052 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Input file: @@ -276601,7 +276722,7 @@ 70: Run end step 4 70: Run end time 0.004 ps 70: -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (6 ms) +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms) 70: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -276626,7 +276747,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -201335061 +70: Setting the LD random seed to 1870388541 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -276649,9 +276770,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 187.4 +70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 561.551 0.043 +70: Performance: 464.798 0.052 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -276688,11 +276809,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.7 +70: Time: 0.001 0.001 193.5 70: (ns/day) (hour/ns) -70: Performance: 430.730 0.056 +70: Performance: 463.214 0.052 70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (7 ms) -70: [----------] 6 tests from MdrunTerminationTest (61 ms total) +70: [----------] 6 tests from MdrunTerminationTest (59 ms total) 70: 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -276755,9 +276876,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.6 +70: Time: 0.002 0.001 192.5 70: (ns/day) (hour/ns) -70: Performance: 1897.903 0.013 +70: Performance: 1829.155 0.013 70: trr version: GMX_trn_file (single precision) 70: 70: @@ -276821,17 +276942,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 32 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 199.3 +70: Time: 0.002 0.001 195.2 70: (ns/day) (hour/ns) -70: Performance: 158.309 0.152 +70: Performance: 1439.055 0.017 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (14 ms) -70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (19 ms total) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (10 ms) +70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (16 ms total) 70: 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -276916,13 +277034,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 14 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.122 0.061 199.8 +70: Time: 0.002 0.001 192.8 70: (ns/day) (hour/ns) -70: Performance: 24.117 0.995 +70: Performance: 1658.749 0.014 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -276938,13 +277053,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.034 199.7 +70: Time: 0.001 0.001 189.2 70: (ns/day) (hour/ns) -70: Performance: 23.024 1.042 +70: Performance: 1498.847 0.016 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -276960,17 +277072,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.068 0.034 199.8 +70: Time: 0.002 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 22.886 1.049 +70: Performance: 943.718 0.025 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (146 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -277054,9 +277163,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.007 0.004 196.6 +70: Time: 0.002 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 414.464 0.058 +70: Performance: 1769.269 0.014 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277072,13 +277181,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 16 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.7 +70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 22.592 1.062 +70: Performance: 1291.168 0.019 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277094,17 +277200,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.7 +70: Time: 0.001 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 22.570 1.063 +70: Performance: 1154.919 0.021 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (87 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -277187,13 +277290,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 26 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.022 0.011 199.4 +70: Time: 0.002 0.001 196.0 70: (ns/day) (hour/ns) -70: Performance: 130.524 0.184 +70: Performance: 1427.054 0.017 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277210,9 +277310,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 194.7 +70: Time: 0.002 0.001 195.2 70: (ns/day) (hour/ns) -70: Performance: 1024.659 0.023 +70: Performance: 1011.629 0.024 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277229,13 +277329,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.9 +70: Time: 0.002 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 897.493 0.027 +70: Performance: 924.983 0.026 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (26 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (13 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -277319,9 +277419,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 197.2 +70: Time: 0.002 0.001 196.3 70: (ns/day) (hour/ns) -70: Performance: 732.793 0.033 +70: Performance: 1478.070 0.016 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277338,9 +277438,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 194.7 +70: Time: 0.002 0.001 195.7 70: (ns/day) (hour/ns) -70: Performance: 1009.437 0.024 +70: Performance: 866.496 0.028 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277357,13 +277457,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 137.7 +70: Time: 0.002 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 696.007 0.034 +70: Performance: 957.010 0.025 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (15 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -277431,13 +277531,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 77 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.005 198.6 +70: Time: 0.002 0.001 193.3 70: (ns/day) (hour/ns) -70: Performance: 271.835 0.088 +70: Performance: 1837.338 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -277453,9 +277550,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.8 +70: Time: 0.001 0.001 191.7 70: (ns/day) (hour/ns) -70: Performance: 956.729 0.025 +70: Performance: 1236.350 0.019 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -277471,13 +277568,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.8 +70: Time: 0.001 0.001 192.4 70: (ns/day) (hour/ns) -70: Performance: 1278.014 0.019 +70: Performance: 1175.312 0.020 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (17 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -277548,9 +277645,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 196.6 +70: Time: 0.002 0.001 193.7 70: (ns/day) (hour/ns) -70: Performance: 730.447 0.033 +70: Performance: 1824.280 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: @@ -277568,9 +277665,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.0 +70: Time: 0.001 0.001 192.3 70: (ns/day) (hour/ns) -70: Performance: 1362.360 0.018 +70: Performance: 1233.544 0.019 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: @@ -277588,13 +277685,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.7 +70: Time: 0.001 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 1276.513 0.019 +70: Performance: 1128.934 0.021 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (15 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -277667,9 +277764,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.7 +70: Time: 0.002 0.001 193.9 70: (ns/day) (hour/ns) -70: Performance: 2059.022 0.012 +70: Performance: 1683.222 0.014 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -277685,9 +277782,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.6 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 941.267 0.025 +70: Performance: 1434.253 0.017 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -277703,13 +277800,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.8 +70: Time: 0.001 0.001 192.6 70: (ns/day) (hour/ns) -70: Performance: 1227.047 0.020 +70: Performance: 1173.198 0.020 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (15 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -277784,9 +277881,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.7 +70: Time: 0.002 0.001 193.6 70: (ns/day) (hour/ns) -70: Performance: 2126.543 0.011 +70: Performance: 1889.753 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -277803,13 +277900,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 31 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.9 +70: Time: 0.001 0.001 191.9 70: (ns/day) (hour/ns) -70: Performance: 769.220 0.031 +70: Performance: 1257.321 0.019 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -277827,13 +277921,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.3 +70: Time: 0.001 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 845.822 0.028 +70: Performance: 1170.671 0.021 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (24 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -277937,9 +278031,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.1 +70: Time: 0.002 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 2069.397 0.012 +70: Performance: 1782.579 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277956,9 +278050,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.7 +70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 842.980 0.028 +70: Performance: 1341.074 0.018 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277975,13 +278069,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.1 +70: Time: 0.001 0.001 190.7 70: (ns/day) (hour/ns) -70: Performance: 1005.082 0.024 +70: Performance: 1302.512 0.018 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (14 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -278085,9 +278179,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.4 +70: Time: 0.002 0.001 192.4 70: (ns/day) (hour/ns) -70: Performance: 1756.156 0.014 +70: Performance: 1837.886 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278104,9 +278198,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.7 +70: Time: 0.001 0.001 190.7 70: (ns/day) (hour/ns) -70: Performance: 1318.307 0.018 +70: Performance: 1190.760 0.020 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278123,13 +278217,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.4 +70: Time: 0.001 0.001 190.8 70: (ns/day) (hour/ns) -70: Performance: 1215.161 0.020 +70: Performance: 1177.859 0.020 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (14 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (13 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -278233,9 +278327,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 196.6 +70: Time: 0.002 0.001 195.9 70: (ns/day) (hour/ns) -70: Performance: 714.686 0.034 +70: Performance: 1295.331 0.019 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278252,9 +278346,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.8 +70: Time: 0.002 0.001 195.0 70: (ns/day) (hour/ns) -70: Performance: 841.024 0.029 +70: Performance: 945.908 0.025 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278271,13 +278365,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.0 +70: Time: 0.002 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 919.248 0.026 +70: Performance: 889.174 0.027 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (16 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (13 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -278381,9 +278475,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.5 +70: Time: 0.002 0.001 195.9 70: (ns/day) (hour/ns) -70: Performance: 1510.320 0.016 +70: Performance: 1388.459 0.017 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278400,9 +278494,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.0 +70: Time: 0.002 0.001 194.6 70: (ns/day) (hour/ns) -70: Performance: 846.481 0.028 +70: Performance: 919.507 0.026 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278419,13 +278513,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.0 +70: Time: 0.001 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 817.621 0.029 +70: Performance: 1018.261 0.024 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (15 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (13 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -278512,9 +278606,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.4 +70: Time: 0.002 0.001 193.4 70: (ns/day) (hour/ns) -70: Performance: 1410.070 0.017 +70: Performance: 1851.140 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278530,9 +278624,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.4 +70: Time: 0.001 0.001 191.3 70: (ns/day) (hour/ns) -70: Performance: 1095.563 0.022 +70: Performance: 1211.549 0.020 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278548,13 +278642,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.5 +70: Time: 0.001 0.001 191.9 70: (ns/day) (hour/ns) -70: Performance: 1037.370 0.023 +70: Performance: 1150.844 0.021 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (21 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (13 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -278643,9 +278737,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.6 +70: Time: 0.002 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 1650.306 0.015 +70: Performance: 1789.830 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: @@ -278663,9 +278757,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.4 +70: Time: 0.001 0.001 191.1 70: (ns/day) (hour/ns) -70: Performance: 1158.200 0.021 +70: Performance: 1240.111 0.019 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: @@ -278683,13 +278777,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.1 +70: Time: 0.001 0.001 190.4 70: (ns/day) (hour/ns) -70: Performance: 1057.209 0.023 +70: Performance: 1273.025 0.019 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (21 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (14 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -278780,9 +278874,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.5 +70: Time: 0.002 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 1536.691 0.016 +70: Performance: 1660.985 0.014 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278798,9 +278892,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.7 +70: Time: 0.001 0.001 192.3 70: (ns/day) (hour/ns) -70: Performance: 1134.826 0.021 +70: Performance: 1160.673 0.021 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278816,13 +278910,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.6 +70: Time: 0.001 0.001 192.8 70: (ns/day) (hour/ns) -70: Performance: 959.262 0.025 +70: Performance: 1093.359 0.022 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (16 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (13 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -278915,9 +279009,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.6 +70: Time: 0.001 0.001 193.0 70: (ns/day) (hour/ns) -70: Performance: 1594.769 0.015 +70: Performance: 2091.172 0.011 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: @@ -278935,9 +279029,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.0 +70: Time: 0.001 0.001 191.2 70: (ns/day) (hour/ns) -70: Performance: 1203.058 0.020 +70: Performance: 1386.688 0.017 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: @@ -278955,13 +279049,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.3 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 973.289 0.025 +70: Performance: 1304.596 0.018 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (18 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (12 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -279111,9 +279205,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 198.8 +70: Time: 0.006 0.003 196.8 70: (ns/day) (hour/ns) -70: Performance: 158.533 0.151 +70: Performance: 500.332 0.048 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279132,9 +279226,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.236 0.118 199.9 +70: Time: 0.003 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 6.577 3.649 +70: Performance: 543.672 0.044 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279153,13 +279247,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.223 0.112 199.9 +70: Time: 0.002 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 6.967 3.445 +70: Performance: 749.768 0.032 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (294 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (40 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -279309,9 +279403,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.008 198.2 +70: Time: 0.004 0.002 195.9 70: (ns/day) (hour/ns) -70: Performance: 195.680 0.123 +70: Performance: 774.236 0.031 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279330,9 +279424,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.0 +70: Time: 0.002 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 795.098 0.030 +70: Performance: 724.293 0.033 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279351,13 +279445,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.1 +70: Time: 0.002 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 628.782 0.038 +70: Performance: 749.768 0.032 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (36 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (27 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -279507,9 +279601,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.003 196.8 +70: Time: 0.014 0.007 198.6 70: (ns/day) (hour/ns) -70: Performance: 504.429 0.048 +70: Performance: 213.398 0.112 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279528,9 +279622,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.8 +70: Time: 0.003 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 675.257 0.036 +70: Performance: 599.980 0.040 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279549,13 +279643,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.014 199.0 +70: Time: 0.002 0.001 192.6 70: (ns/day) (hour/ns) -70: Performance: 55.861 0.430 +70: Performance: 674.001 0.036 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (42 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (33 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -279705,9 +279799,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.172 0.086 199.9 +70: Time: 0.005 0.002 196.4 70: (ns/day) (hour/ns) -70: Performance: 17.110 1.403 +70: Performance: 633.741 0.038 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279726,9 +279820,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.6 +70: Time: 0.027 0.013 198.9 70: (ns/day) (hour/ns) -70: Performance: 629.388 0.038 +70: Performance: 57.626 0.416 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279746,14 +279840,17 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 49 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.0 +70: Time: 0.013 0.007 198.5 70: (ns/day) (hour/ns) -70: Performance: 657.294 0.037 +70: Performance: 114.890 0.209 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (126 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (52 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -279886,9 +279983,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 195.4 +70: Time: 0.005 0.003 196.1 70: (ns/day) (hour/ns) -70: Performance: 683.978 0.035 +70: Performance: 548.877 0.044 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -279906,9 +280003,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.6 +70: Time: 0.002 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 654.524 0.037 +70: Performance: 655.972 0.037 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -279926,13 +280023,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.1 +70: Time: 0.002 0.001 193.4 70: (ns/day) (hour/ns) -70: Performance: 667.108 0.036 +70: Performance: 653.474 0.037 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (45 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (53 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -280067,9 +280164,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 195.5 +70: Time: 0.004 0.002 196.2 70: (ns/day) (hour/ns) -70: Performance: 761.413 0.032 +70: Performance: 663.857 0.036 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: @@ -280089,9 +280186,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.4 +70: Time: 0.002 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 722.688 0.033 +70: Performance: 693.492 0.035 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: @@ -280111,13 +280208,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.6 +70: Time: 0.002 0.001 193.1 70: (ns/day) (hour/ns) -70: Performance: 668.064 0.036 +70: Performance: 659.954 0.036 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (102 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (100 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -280254,9 +280351,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.002 196.0 +70: Time: 0.006 0.003 196.8 70: (ns/day) (hour/ns) -70: Performance: 626.268 0.038 +70: Performance: 521.377 0.046 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -280274,9 +280371,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.5 +70: Time: 0.003 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 603.644 0.040 +70: Performance: 602.975 0.040 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -280294,13 +280391,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 193.8 +70: Time: 0.003 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 580.130 0.041 +70: Performance: 575.422 0.042 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (42 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (44 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -280439,9 +280536,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.002 195.9 +70: Time: 0.006 0.003 197.0 70: (ns/day) (hour/ns) -70: Performance: 618.720 0.039 +70: Performance: 505.049 0.048 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: @@ -280461,9 +280558,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.2 +70: Time: 0.010 0.005 198.3 70: (ns/day) (hour/ns) -70: Performance: 661.426 0.036 +70: Performance: 149.144 0.161 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: @@ -280483,14 +280580,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.003 196.1 +70: Time: 0.003 0.001 193.5 70: (ns/day) (hour/ns) -70: Performance: 240.434 0.100 +70: Performance: 559.816 0.043 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (65 ms) -70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1243 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (66 ms) +70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (626 ms total) 70: 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -280608,9 +280705,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.8 +70: Time: 0.004 0.002 195.0 70: (ns/day) (hour/ns) -70: Performance: 1150.867 0.021 +70: Performance: 761.131 0.032 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -280627,9 +280724,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 193.3 +70: Time: 0.003 0.001 193.3 70: (ns/day) (hour/ns) -70: Performance: 495.893 0.048 +70: Performance: 552.327 0.043 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -280646,13 +280743,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.0 +70: Time: 0.002 0.001 191.8 70: (ns/day) (hour/ns) -70: Performance: 770.128 0.031 +70: Performance: 699.891 0.034 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (32 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (30 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -280768,9 +280865,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 196.9 +70: Time: 0.004 0.002 194.8 70: (ns/day) (hour/ns) -70: Performance: 300.707 0.080 +70: Performance: 723.584 0.033 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -280786,13 +280883,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.101 0.051 199.7 +70: Time: 0.003 0.001 193.3 70: (ns/day) (hour/ns) -70: Performance: 15.364 1.562 +70: Performance: 557.139 0.043 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -280808,17 +280902,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.100 0.050 199.7 +70: Time: 0.002 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 15.470 1.551 +70: Performance: 657.029 0.037 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (142 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (30 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -280934,9 +281025,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.229 0.114 199.9 +70: Time: 0.008 0.004 198.2 70: (ns/day) (hour/ns) -70: Performance: 12.844 1.869 +70: Performance: 375.875 0.064 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -280952,13 +281043,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.130 0.065 199.9 +70: Time: 0.004 0.002 196.7 70: (ns/day) (hour/ns) -70: Performance: 11.995 2.001 +70: Performance: 413.580 0.058 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -280974,17 +281062,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.048 0.024 199.3 +70: Time: 0.003 0.001 192.6 70: (ns/day) (hour/ns) -70: Performance: 32.156 0.746 +70: Performance: 522.424 0.046 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (240 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (34 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -281100,9 +281185,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.003 197.6 +70: Time: 0.005 0.002 197.4 70: (ns/day) (hour/ns) -70: Performance: 509.603 0.047 +70: Performance: 603.566 0.040 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281119,9 +281204,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.002 196.9 +70: Time: 0.003 0.002 196.6 70: (ns/day) (hour/ns) -70: Performance: 332.297 0.072 +70: Performance: 452.922 0.053 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281138,13 +281223,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 190.6 +70: Time: 0.003 0.001 192.3 70: (ns/day) (hour/ns) -70: Performance: 531.794 0.045 +70: Performance: 546.039 0.044 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (32 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (31 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -281243,9 +281328,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 193.0 +70: Time: 0.004 0.002 195.4 70: (ns/day) (hour/ns) -70: Performance: 1082.515 0.022 +70: Performance: 730.967 0.033 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -281261,9 +281346,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.6 +70: Time: 0.003 0.002 194.4 70: (ns/day) (hour/ns) -70: Performance: 675.257 0.036 +70: Performance: 505.422 0.047 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -281279,9 +281364,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.8 +70: Time: 0.002 0.001 192.4 70: (ns/day) (hour/ns) -70: Performance: 621.710 0.039 +70: Performance: 685.619 0.035 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file @@ -281386,9 +281471,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 195.0 +70: Time: 0.003 0.001 193.4 70: (ns/day) (hour/ns) -70: Performance: 732.358 0.033 +70: Performance: 1016.432 0.024 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: @@ -281406,9 +281491,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 193.1 +70: Time: 0.003 0.002 193.6 70: (ns/day) (hour/ns) -70: Performance: 515.081 0.047 +70: Performance: 510.326 0.047 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: @@ -281426,13 +281511,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 190.9 +70: Time: 0.002 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 644.181 0.037 +70: Performance: 685.331 0.035 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (109 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (106 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -281535,9 +281620,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 194.2 +70: Time: 0.003 0.002 194.8 70: (ns/day) (hour/ns) -70: Performance: 907.037 0.026 +70: Performance: 863.675 0.028 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -281553,9 +281638,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 193.7 +70: Time: 0.003 0.002 194.5 70: (ns/day) (hour/ns) -70: Performance: 489.640 0.049 +70: Performance: 494.465 0.049 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -281571,9 +281656,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.6 +70: Time: 0.002 0.001 193.1 70: (ns/day) (hour/ns) -70: Performance: 601.196 0.040 +70: Performance: 650.347 0.037 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file @@ -281682,9 +281767,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 194.0 +70: Time: 0.003 0.002 194.2 70: (ns/day) (hour/ns) -70: Performance: 934.273 0.026 +70: Performance: 880.336 0.027 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 70: @@ -281702,9 +281787,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 194.1 +70: Time: 0.003 0.002 194.2 70: (ns/day) (hour/ns) -70: Performance: 454.057 0.053 +70: Performance: 500.613 0.048 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 70: @@ -281722,14 +281807,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.8 +70: Time: 0.002 0.001 192.3 70: (ns/day) (hour/ns) -70: Performance: 652.298 0.037 +70: Performance: 715.239 0.034 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (44 ms) -70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (681 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (42 ms) +70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (354 ms total) 70: 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -281804,9 +281889,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.1 +70: Time: 0.002 0.001 192.4 70: (ns/day) (hour/ns) -70: Performance: 1740.281 0.014 +70: Performance: 1779.490 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -281822,9 +281907,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.5 +70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 1178.284 0.020 +70: Performance: 1183.844 0.020 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -281840,13 +281925,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.1 +70: Time: 0.001 0.001 191.9 70: (ns/day) (hour/ns) -70: Performance: 1289.637 0.019 +70: Performance: 1040.680 0.023 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -281921,9 +282006,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.5 +70: Time: 0.002 0.001 192.4 70: (ns/day) (hour/ns) -70: Performance: 1805.038 0.013 +70: Performance: 1792.433 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -281941,9 +282026,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.7 +70: Time: 0.001 0.001 191.2 70: (ns/day) (hour/ns) -70: Performance: 1184.274 0.020 +70: Performance: 1091.530 0.022 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -281961,13 +282046,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.2 +70: Time: 0.001 0.001 191.1 70: (ns/day) (hour/ns) -70: Performance: 960.392 0.025 +70: Performance: 1146.797 0.021 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -282050,9 +282135,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.4 +70: Time: 0.002 0.001 192.7 70: (ns/day) (hour/ns) -70: Performance: 1743.235 0.014 +70: Performance: 1773.343 0.014 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282068,9 +282153,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.1 +70: Time: 0.001 0.001 190.8 70: (ns/day) (hour/ns) -70: Performance: 1194.248 0.020 +70: Performance: 1202.615 0.020 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282086,9 +282171,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.8 +70: Time: 0.001 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 1116.949 0.021 +70: Performance: 1168.993 0.021 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -282177,9 +282262,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.1 +70: Time: 0.002 0.001 192.4 70: (ns/day) (hour/ns) -70: Performance: 1796.091 0.013 +70: Performance: 1743.235 0.014 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282197,9 +282282,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 186.4 +70: Time: 0.001 0.001 189.4 70: (ns/day) (hour/ns) -70: Performance: 1141.979 0.021 +70: Performance: 1402.792 0.017 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282217,13 +282302,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.4 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 1166.902 0.021 +70: Performance: 1102.973 0.022 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (12 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (13 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -282296,9 +282381,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.2 +70: Time: 0.006 0.003 198.0 70: (ns/day) (hour/ns) -70: Performance: 1378.517 0.017 +70: Performance: 472.801 0.051 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282314,9 +282399,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.4 +70: Time: 0.002 0.001 195.4 70: (ns/day) (hour/ns) -70: Performance: 902.460 0.027 +70: Performance: 705.187 0.034 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282332,13 +282417,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.017 0.008 198.1 +70: Time: 0.012 0.006 197.8 70: (ns/day) (hour/ns) -70: Performance: 92.706 0.259 +70: Performance: 132.506 0.181 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (21 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (22 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -282413,9 +282498,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.1 +70: Time: 0.002 0.001 194.4 70: (ns/day) (hour/ns) -70: Performance: 1325.144 0.018 +70: Performance: 1514.031 0.016 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282433,9 +282518,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.0 +70: Time: 0.001 0.001 193.9 70: (ns/day) (hour/ns) -70: Performance: 922.367 0.026 +70: Performance: 1028.861 0.023 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282453,13 +282538,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 189.0 +70: Time: 0.002 0.001 189.8 70: (ns/day) (hour/ns) -70: Performance: 811.922 0.030 +70: Performance: 823.401 0.029 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (14 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (17 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -282532,9 +282617,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.0 +70: Time: 0.012 0.006 198.3 70: (ns/day) (hour/ns) -70: Performance: 1380.680 0.017 +70: Performance: 252.142 0.095 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282550,9 +282635,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.0 +70: Time: 0.002 0.001 194.5 70: (ns/day) (hour/ns) -70: Performance: 674.838 0.036 +70: Performance: 827.579 0.029 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282568,13 +282653,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 190.7 +70: Time: 0.002 0.001 191.7 70: (ns/day) (hour/ns) -70: Performance: 767.229 0.031 +70: Performance: 789.325 0.030 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (17 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (19 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -282649,9 +282734,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.3 +70: Time: 0.002 0.001 194.9 70: (ns/day) (hour/ns) -70: Performance: 1190.223 0.020 +70: Performance: 1264.230 0.019 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282669,9 +282754,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.3 +70: Time: 0.002 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 823.817 0.029 +70: Performance: 820.294 0.029 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282689,14 +282774,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 190.4 +70: Time: 0.002 0.001 191.8 70: (ns/day) (hour/ns) -70: Performance: 760.964 0.032 +70: Performance: 764.890 0.031 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (14 ms) -70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (120 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (18 ms) +70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (134 ms total) 70: 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -282782,9 +282867,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.007 197.7 +70: Time: 0.001 0.001 190.7 70: (ns/day) (hour/ns) -70: Performance: 225.077 0.107 +70: Performance: 2052.847 0.012 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282800,13 +282885,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.018 0.009 199.0 70: (ns/day) (hour/ns) -70: Performance: 19.905 1.206 +70: Performance: 86.035 0.279 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282823,13 +282905,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.007 0.003 196.8 +70: Time: 0.001 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 232.350 0.103 +70: Performance: 1112.757 0.022 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (63 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (21 ms) 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -282912,13 +282994,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.052 0.026 199.7 +70: Time: 0.004 0.002 197.0 70: (ns/day) (hour/ns) -70: Performance: 56.810 0.422 +70: Performance: 692.513 0.035 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282935,9 +283014,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.3 +70: Time: 0.002 0.001 194.6 70: (ns/day) (hour/ns) -70: Performance: 782.132 0.031 +70: Performance: 865.346 0.028 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -282954,14 +283033,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 189.5 +70: Time: 0.002 0.001 190.0 70: (ns/day) (hour/ns) -70: Performance: 741.079 0.032 +70: Performance: 782.320 0.031 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (40 ms) -70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (104 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (22 ms) +70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (43 ms total) 70: 70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -283036,9 +283115,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.9 +70: Time: 0.002 0.001 192.1 70: (ns/day) (hour/ns) -70: Performance: 1573.989 0.015 +70: Performance: 1730.018 0.014 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283054,9 +283133,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.006 197.4 +70: Time: 0.001 0.001 190.1 70: (ns/day) (hour/ns) -70: Performance: 134.433 0.179 +70: Performance: 1122.716 0.021 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283072,9 +283151,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 189.6 +70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 972.418 0.025 +70: Performance: 1101.483 0.022 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file @@ -283151,9 +283230,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.4 +70: Time: 0.002 0.001 191.3 70: (ns/day) (hour/ns) -70: Performance: 1522.638 0.016 +70: Performance: 1635.411 0.015 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283169,9 +283248,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.7 +70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 1097.775 0.022 +70: Performance: 1172.776 0.020 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283187,13 +283266,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.3 +70: Time: 0.001 0.001 190.1 70: (ns/day) (hour/ns) -70: Performance: 999.844 0.024 +70: Performance: 1140.780 0.021 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (20 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -283276,9 +283355,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.5 +70: Time: 0.002 0.001 192.1 70: (ns/day) (hour/ns) -70: Performance: 1934.252 0.012 +70: Performance: 1778.976 0.013 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283294,9 +283373,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.0 +70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 723.008 0.033 +70: Performance: 1136.012 0.021 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283312,13 +283391,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.3 +70: Time: 0.002 0.001 192.8 70: (ns/day) (hour/ns) -70: Performance: 1023.373 0.023 +70: Performance: 807.900 0.030 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (13 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (17 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -283401,9 +283480,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.8 +70: Time: 0.002 0.001 192.4 70: (ns/day) (hour/ns) -70: Performance: 1561.621 0.015 +70: Performance: 1585.330 0.015 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283419,9 +283498,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.2 +70: Time: 0.001 0.001 189.8 70: (ns/day) (hour/ns) -70: Performance: 1097.406 0.022 +70: Performance: 1182.985 0.020 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283437,13 +283516,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.3 +70: Time: 0.001 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 1039.022 0.023 +70: Performance: 1089.342 0.022 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (14 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (17 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -283516,9 +283595,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 195.5 +70: Time: 0.002 0.001 195.2 70: (ns/day) (hour/ns) -70: Performance: 1002.375 0.024 +70: Performance: 1302.176 0.018 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283534,9 +283613,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.3 +70: Time: 0.002 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 793.936 0.030 +70: Performance: 917.954 0.026 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283552,13 +283631,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 189.3 +70: Time: 0.002 0.001 190.8 70: (ns/day) (hour/ns) -70: Performance: 729.151 0.033 +70: Performance: 895.030 0.027 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (15 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (17 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -283631,9 +283710,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.6 +70: Time: 0.008 0.004 198.3 70: (ns/day) (hour/ns) -70: Performance: 1254.193 0.019 +70: Performance: 344.283 0.070 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283649,9 +283728,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.7 +70: Time: 0.002 0.001 194.6 70: (ns/day) (hour/ns) -70: Performance: 810.510 0.030 +70: Performance: 849.125 0.028 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283667,13 +283746,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 190.6 +70: Time: 0.002 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 629.510 0.038 +70: Performance: 800.955 0.030 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (15 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (18 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -283748,9 +283827,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 195.1 +70: Time: 0.003 0.001 195.1 70: (ns/day) (hour/ns) -70: Performance: 912.681 0.026 +70: Performance: 1071.594 0.022 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283766,9 +283845,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.9 +70: Time: 0.002 0.001 194.9 70: (ns/day) (hour/ns) -70: Performance: 740.238 0.032 +70: Performance: 805.108 0.030 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283784,14 +283863,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 190.3 +70: Time: 0.002 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 709.020 0.034 +70: Performance: 764.711 0.031 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (14 ms) -70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (107 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (15 ms) +70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (127 ms total) 70: 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 70: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -283874,9 +283953,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 195.0 +70: Time: 0.003 0.002 195.1 70: (ns/day) (hour/ns) -70: Performance: 914.306 0.026 +70: Performance: 893.746 0.027 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283892,9 +283971,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.4 +70: Time: 0.002 0.001 194.4 70: (ns/day) (hour/ns) -70: Performance: 629.631 0.038 +70: Performance: 704.122 0.034 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283910,14 +283989,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.144 0.072 199.8 +70: Time: 0.002 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 10.799 2.222 +70: Performance: 669.436 0.036 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (87 ms) -70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (87 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (23 ms) +70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (23 ms total) 70: 70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284020,13 +284099,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.139 0.069 199.8 +70: Time: 0.002 0.001 191.3 70: (ns/day) (hour/ns) -70: Performance: 21.158 1.134 +70: Performance: 1457.094 0.016 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284042,13 +284118,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.031 199.6 +70: Time: 0.001 0.001 188.7 70: (ns/day) (hour/ns) -70: Performance: 25.106 0.956 +70: Performance: 1156.557 0.021 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284064,17 +284137,14 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.001 0.001 189.3 70: (ns/day) (hour/ns) -70: Performance: 20.016 1.199 +70: Performance: 1123.103 0.021 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (162 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (24 ms) 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284175,13 +284245,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 10 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.171 0.086 199.9 +70: Time: 0.002 0.001 194.9 70: (ns/day) (hour/ns) -70: Performance: 17.127 1.401 +70: Performance: 1157.571 0.021 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284198,9 +284265,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.061 0.031 199.7 +70: Time: 0.002 0.001 192.4 70: (ns/day) (hour/ns) -70: Performance: 25.458 0.943 +70: Performance: 749.251 0.032 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284217,18 +284284,18 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 188.2 +70: Time: 0.002 0.001 191.2 70: (ns/day) (hour/ns) -70: Performance: 780.261 0.031 +70: Performance: 736.727 0.033 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (133 ms) -70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (295 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (21 ms) +70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (46 ms total) 70: 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -70: Setting the AWH bias MC random seed to 2141977531 +70: Setting the AWH bias MC random seed to -375537682 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -284259,7 +284326,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -694178113 +70: Setting the AWH bias MC random seed to 2129743852 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -284343,9 +284410,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 197.1 +70: Time: 0.004 0.002 193.9 70: (ns/day) (hour/ns) -70: Performance: 277.092 0.087 +70: Performance: 634.067 0.038 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284361,9 +284428,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 189.2 +70: Time: 0.002 0.001 190.1 70: (ns/day) (hour/ns) -70: Performance: 606.902 0.040 +70: Performance: 616.073 0.039 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284379,15 +284446,15 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 189.8 +70: Time: 0.002 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 534.320 0.045 +70: Performance: 593.754 0.040 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (40 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (42 ms) 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -70: Setting the AWH bias MC random seed to -25231531 +70: Setting the AWH bias MC random seed to -134811938 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -284418,7 +284485,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -51383362 +70: Setting the AWH bias MC random seed to 934805462 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -284502,9 +284569,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 191.8 +70: Time: 0.004 0.002 193.5 70: (ns/day) (hour/ns) -70: Performance: 845.191 0.028 +70: Performance: 655.243 0.037 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284520,9 +284587,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 189.5 +70: Time: 0.002 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 588.292 0.041 +70: Performance: 602.529 0.040 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284538,14 +284605,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 189.1 +70: Time: 0.003 0.001 190.6 70: (ns/day) (hour/ns) -70: Performance: 558.283 0.043 +70: Performance: 571.389 0.042 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms) -70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (74 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (35 ms) +70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (78 ms total) 70: 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 70: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284642,9 +284709,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.003 197.5 +70: Time: 0.011 0.006 198.6 70: (ns/day) (hour/ns) -70: Performance: 511.210 0.047 +70: Performance: 265.326 0.090 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284660,9 +284727,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.002 197.1 +70: Time: 0.005 0.003 197.0 70: (ns/day) (hour/ns) -70: Performance: 327.887 0.073 +70: Performance: 304.755 0.079 70: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284678,14 +284745,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 191.4 +70: Time: 0.004 0.002 191.8 70: (ns/day) (hour/ns) -70: Performance: 376.051 0.064 +70: Performance: 356.175 0.067 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (40 ms) -70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (40 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) +70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (48 ms total) 70: 70: [----------] 3 tests from Checking/InitialConstraintsTest 70: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -284716,7 +284783,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1480991239 +70: Setting the LD random seed to -1624113924 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -284743,11 +284810,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.007 0.004 196.6 +70: Time: 0.001 0.000 185.7 70: (ns/day) (hour/ns) -70: Performance: 48.705 0.493 +70: Performance: 377.684 0.064 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (8 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/1 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -284776,7 +284843,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1611415817 +70: Setting the LD random seed to -524865 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -284803,9 +284870,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.5 +70: Time: 0.002 0.001 193.3 70: (ns/day) (hour/ns) -70: Performance: 200.769 0.120 +70: Performance: 210.385 0.114 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (5 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/2 @@ -284842,7 +284909,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -77857938 +70: Setting the LD random seed to -35127785 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -284869,17 +284936,17 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 186.1 +70: Time: 0.001 0.001 188.4 70: (ns/day) (hour/ns) -70: Performance: 369.972 0.065 +70: Performance: 286.813 0.084 70: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (5 ms) -70: [----------] 3 tests from Checking/InitialConstraintsTest (19 ms total) +70: [----------] 3 tests from Checking/InitialConstraintsTest (16 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 76 tests from 13 test suites ran. (2933 ms total) +70: [==========] 76 tests from 13 test suites ran. (1665 ms total) 70: [ PASSED ] 76 tests. -70/96 Test #70: MdrunIOTests ................................. Passed 3.02 sec +70/96 Test #70: MdrunIOTests ................................. Passed 1.75 sec test 71 Start 71: MdrunTestsOneRank @@ -284890,7 +284957,7 @@ 71: [----------] Global test environment set-up. 71: [----------] 1 test from CompelTest 71: [ RUN ] CompelTest.SwapCanRun -71: Setting the LD random seed to 2143288953 +71: Setting the LD random seed to -294128777 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -284929,17 +284996,9 @@ 71: Swap group 'CL-' contains 19 atoms. 71: Number of degrees of freedom in T-Coupling group System is 27869.00 71: -71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K -71: -71: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 71: Removing center of mass motion in the presence of position restraints -71: position restraints to +71: might cause artifacts. When you are using position restraints to 71: equilibrate a macro-molecule, the artifacts are usually negligible. 71: 71: @@ -284950,7 +285009,15 @@ 71: 71: 71: There were 2 NOTEs -71: might cause artifacts. When you are using +71: +71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +71: +71: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: 71: This run will generate roughly 1 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Update groups can not be used for this system because there are three or more consecutively coupled constraints @@ -284974,13 +285041,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 31 % of the run time was spent in pair search, +71: NOTE: 33 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.299 0.149 199.9 +71: Time: 0.194 0.097 199.9 71: (ns/day) (hour/ns) -71: Performance: 8.671 2.768 +71: Performance: 13.331 1.800 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 71: @@ -285005,15 +285072,15 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 21 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.254 0.127 199.9 +71: Time: 0.151 0.076 199.8 71: (ns/day) (hour/ns) -71: Performance: 10.214 2.350 -71: [ OK ] CompelTest.SwapCanRun (636 ms) -71: [----------] 1 test from CompelTest (636 ms total) +71: Performance: 17.111 1.403 +71: [ OK ] CompelTest.SwapCanRun (509 ms) +71: [----------] 1 test from CompelTest (509 ms total) 71: 71: [----------] 6 tests from BondedInteractionsTest 71: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -285022,6 +285089,13 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: +71: Setting the LD random seed to -32833 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -285031,13 +285105,6 @@ 71: molecules in the same moleculetype definition by mistake. Run with -v to 71: get information for each atom. 71: -71: Setting the LD random seed to -539559153 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -285046,9 +285113,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -285064,20 +285131,27 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 50 % of the run time was spent in pair search, +71: NOTE: 51 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.011 0.005 199.3 +71: Time: 0.011 0.006 199.4 71: (ns/day) (hour/ns) -71: Performance: 16.132 1.488 -71: [ OK ] BondedInteractionsTest.NormalBondWorks (11 ms) +71: Performance: 15.201 1.579 +71: [ OK ] BondedInteractionsTest.NormalBondWorks (17 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: +71: Setting the LD random seed to -1889533985 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -285095,21 +285169,14 @@ 71: buffer of 10%. Check your energy drift! 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: -71: Setting the LD random seed to -1354770709 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -285120,20 +285187,27 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 52 % of the run time was spent in pair search, +71: NOTE: 51 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.011 0.006 199.3 71: (ns/day) (hour/ns) -71: Performance: 15.705 1.528 -71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (15 ms) +71: Performance: 15.209 1.578 +71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (11 ms) 71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: +71: Setting the LD random seed to -1176516453 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -285152,20 +285226,13 @@ 71: 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: -71: Setting the LD random seed to -4130 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -285176,14 +285243,14 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 51 % of the run time was spent in pair search, +71: NOTE: 53 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.011 0.006 199.2 +71: Time: 0.011 0.005 199.4 71: (ns/day) (hour/ns) -71: Performance: 15.401 1.558 -71: [ OK ] BondedInteractionsTest.NormalAngleWorks (11 ms) +71: Performance: 15.845 1.515 +71: [ OK ] BondedInteractionsTest.NormalAngleWorks (10 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -285213,7 +285280,7 @@ 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: -71: Setting the LD random seed to -1412433921 +71: Setting the LD random seed to 2090857951 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -285232,20 +285299,27 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 52 % of the run time was spent in pair search, +71: NOTE: 53 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.011 0.006 199.1 +71: Time: 0.011 0.005 199.4 71: (ns/day) (hour/ns) -71: Performance: 15.135 1.586 -71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (17 ms) +71: Performance: 15.808 1.518 +71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (12 ms) 71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: +71: Setting the LD random seed to 1551624191 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -285264,20 +285338,13 @@ 71: 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: -71: Setting the LD random seed to -179306754 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -285288,20 +285355,27 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 49 % of the run time was spent in pair search, +71: NOTE: 51 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.011 0.005 199.1 +71: Time: 0.011 0.006 199.4 71: (ns/day) (hour/ns) -71: Performance: 15.925 1.507 -71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (11 ms) +71: Performance: 15.266 1.572 +71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (10 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: +71: Setting the LD random seed to -685770798 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -285319,21 +285393,14 @@ 71: buffer of 10%. Check your energy drift! 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: -71: Setting the LD random seed to -554173449 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -285344,15 +285411,15 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 49 % of the run time was spent in pair search, +71: NOTE: 46 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.011 0.006 199.3 +71: Time: 0.012 0.006 199.2 71: (ns/day) (hour/ns) -71: Performance: 15.601 1.538 -71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (16 ms) -71: [----------] 6 tests from BondedInteractionsTest (85 ms total) +71: Performance: 13.995 1.715 +71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms) +71: [----------] 6 tests from BondedInteractionsTest (75 ms total) 71: 71: [----------] 2 tests from BoxDeformationTest 71: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -285370,13 +285437,13 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to 1062853755 +71: Setting the LD random seed to -33619977 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Argon' 71: -71: Setting gen_seed to -1096837361 +71: Setting gen_seed to 2126441453 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group rest is 33.00 @@ -285398,15 +285465,15 @@ 71: starting mdrun 'Argon' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 39 % of the run time was spent in pair search, +71: NOTE: 41 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.014 0.007 198.8 +71: Time: 0.014 0.007 199.0 71: (ns/day) (hour/ns) -71: Performance: 25.127 0.955 +71: Performance: 24.360 0.985 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (14 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (20 ms) 71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -285417,7 +285484,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -201392402 +71: Setting the LD random seed to -541361753 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -285455,12 +285522,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.322 0.161 199.9 +71: Time: 0.122 0.061 199.8 71: (ns/day) (hour/ns) -71: Performance: 22.548 1.064 +71: Performance: 59.288 0.405 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1539 ms) -71: [----------] 2 tests from BoxDeformationTest (1553 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1614 ms) +71: [----------] 2 tests from BoxDeformationTest (1634 ms total) 71: 71: [----------] 1 test from PositionRestraintCommTest 71: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -285474,7 +285541,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -555159745 +71: Setting the LD random seed to 2060451447 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -285508,16 +285575,6 @@ 71: 71: Number of degrees of freedom in T-Coupling group System is 29527.73 71: -71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: -71: Removing center of mass motion in the presence of position restraints -71: might cause artifacts. When you are using position restraints to -71: equilibrate a macro-molecule, the artifacts are usually negligible. -71: -71: -71: There were 4 NOTEs -71: -71: There was 1 WARNING -71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.990 nm, buffer size 0.090 nm @@ -285526,11 +285583,21 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: Test_PositionRestraintsTwoCOMs_input.mdp]: +71: Removing center of mass motion in the presence of position restraints +71: might cause artifacts. When you are using position restraints to +71: equilibrate a macro-molecule, the artifacts are usually negligible. +71: +71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintComm 71: Chain0: 2.207 2.168 7.330 71: Chain1: 2.228 2.186 2.401 71: Chain0: 2.207 2.168 7.330 71: Chain1: 2.228 2.186 2.401 71: +71: There were 4 NOTEs +71: +71: There was 1 WARNING +71: 71: This run will generate roughly 1 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 @@ -285548,13 +285615,16 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 11 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.341 0.170 199.9 +71: Time: 0.508 0.254 200.0 71: (ns/day) (hour/ns) -71: Performance: 11.157 2.151 +71: Performance: 7.475 3.211 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (441 ms) -71: [----------] 1 test from PositionRestraintCommTest (441 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (8998 ms) +71: [----------] 1 test from PositionRestraintCommTest (8998 ms total) 71: 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -285563,7 +285633,7 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -4209 +71: Setting the LD random seed to -1881146625 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -285572,25 +285642,17 @@ 71: 71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 71: -71: turning H bonds into constraints... -71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: 71: 71: +71: turning H bonds into constraints... +71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.95 -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -285599,6 +285661,14 @@ 71: 71: 71: There were 3 NOTEs +71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.95 +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -285614,20 +285684,20 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 16 % of the run time was spent in domain decomposition, -71: 6 % of the run time was spent in pair search, +71: NOTE: 12 % of the run time was spent in domain decomposition, +71: 5 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.084 0.042 199.7 +71: Time: 0.112 0.056 199.8 71: (ns/day) (hour/ns) -71: Performance: 10.234 2.345 +71: Performance: 7.718 3.110 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -1359004186 +71: Setting the LD random seed to -1224806793 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -285678,10 +285748,14 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 15 % of the run time was spent in domain decomposition, +71: 5 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 192.6 +71: Time: 0.092 0.046 199.8 71: (ns/day) (hour/ns) -71: Performance: 329.204 0.073 +71: Performance: 9.376 2.560 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -285689,14 +285763,14 @@ 71: 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (24697 ms) +71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 +71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23531 ms) -71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -71: Setting the LD random seed to -408340483 +71: Setting the LD random seed to -557842774 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -285724,6 +285798,9 @@ 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used +71: Using 1 MPI process +71: Using 2 OpenMP threads +71: 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' 71: @@ -285734,9 +285811,6 @@ 71: Estimate for the relative computational load of the PME mesh part: 0.95 71: 71: This run will generate roughly 0 Mb of data -71: Using 1 MPI process -71: Using 2 OpenMP threads -71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -285747,26 +285821,21 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 14 % of the run time was spent in domain decomposition, +71: 5 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 194.2 +71: Time: 0.102 0.051 199.8 71: (ns/day) (hour/ns) -71: Performance: 266.188 0.090 +71: Performance: 8.479 2.831 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -110117190 71: Generating 1-4 interactions: fudge = 0.5 71: -71: Generated 2211 of the 2211 non-bonded parameter combinations -71: -71: Generated 2211 of the 2211 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -71: -71: turning H bonds into constraints... -71: 71: NOTE 2 [file ala.top, line 256]: 71: For energy conservation with LINCS, lincs_iter should be 2 or larger. 71: @@ -285774,14 +285843,6 @@ 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' -71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.95 -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -285789,8 +285850,6 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -285799,6 +285858,25 @@ 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: +71: Setting the LD random seed to -168845637 +71: +71: Generated 2211 of the 2211 non-bonded parameter combinations +71: +71: Generated 2211 of the 2211 1-4 parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' +71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.95 +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -285809,18 +285887,22 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 16 % of the run time was spent in domain decomposition, +71: 5 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 193.1 +71: Time: 0.092 0.046 199.8 71: (ns/day) (hour/ns) -71: Performance: 322.984 0.074 +71: Performance: 9.416 2.549 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (25 ms) -71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23556 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (150 ms) +71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (24847 ms total) 71: 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -285829,10 +285911,14 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -595856909 +71: Generating 1-4 interactions: fudge = 0.5 +71: Pull group 1 'FirstWaterMolecule' has 3 atoms +71: Pull group 2 'SecondWaterMolecule' has 3 atoms +71: Number of degrees of freedom in T-Coupling group rest is 9.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +71: Setting the LD random seed to -68952197 71: 71: Generated 3 of the 3 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: @@ -285841,12 +285927,6 @@ 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2.gro' -71: Pull group 1 'FirstWaterMolecule' has 3 atoms -71: Pull group 2 'SecondWaterMolecule' has 3 atoms -71: Number of degrees of freedom in T-Coupling group rest is 9.00 -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -71: -71: This run will generate roughly 0 Mb of data 71: Pull group natoms pbc atom distance at start reference at t=0 71: 1 3 2 71: 2 3 5 1.112 nm 1.000 nm @@ -285858,6 +285938,8 @@ 71: Using 2 OpenMP threads 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. @@ -285867,19 +285949,26 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 14 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 187.6 +71: Time: 0.042 0.021 199.5 71: (ns/day) (hour/ns) -71: Performance: 721.888 0.033 +71: Performance: 20.632 1.163 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -67118595 +71: Setting the LD random seed to -641767366 +71: Generating 1-4 interactions: fudge = 0.5 +71: Pull group 1 'FirstWaterMolecule' has 3 atoms +71: Pull group 2 'SecondWaterMolecule' has 3 atoms +71: Number of degrees of freedom in T-Coupling group rest is 9.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: Generated 3 of the 3 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: @@ -285888,16 +285977,10 @@ 71: turning H bonds into constraints... 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2.gro' -71: Pull group 1 'FirstWaterMolecule' has 3 atoms -71: Pull group 2 'SecondWaterMolecule' has 3 atoms -71: Number of degrees of freedom in T-Coupling group rest is 9.00 -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: Pull group natoms pbc atom distance at start reference at t=0 71: 1 3 2 71: 2 3 5 1.112 nm 1.000 nm 71: -71: This run will generate roughly 0 Mb of data -71: 71: There was 1 NOTE 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -285907,6 +285990,8 @@ 71: Using 2 OpenMP threads 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. @@ -285916,18 +286001,21 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 12 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 188.8 +71: Time: 0.047 0.024 199.5 71: (ns/day) (hour/ns) -71: Performance: 562.539 0.043 +71: Performance: 18.215 1.318 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (12 ms) -71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (12 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (63 ms) +71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (63 ms total) 71: 71: [----------] 12 tests from FreezeWorks/FreezeGroupTest 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -285941,17 +286029,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: -71: Generated 2145 of the 2145 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -285970,6 +286049,15 @@ 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: +71: Generated 2145 of the 2145 non-bonded parameter combinations +71: +71: Generated 2145 of the 2145 1-4 parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: @@ -286005,13 +286093,16 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 13 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 190.7 +71: Time: 0.091 0.045 199.8 71: (ns/day) (hour/ns) -71: Performance: 878.161 0.027 +71: Performance: 17.162 1.398 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (59 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -286024,15 +286115,6 @@ 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: 71: Generating 1-4 interactions: fudge = 0.5 -71: Generated 2145 of the 2145 non-bonded parameter combinations -71: -71: Generated 2145 of the 2145 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal @@ -286052,25 +286134,34 @@ 71: determining the Verlet buffer size 71: 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: Generated 2145 of the 2145 non-bonded parameter combinations +71: +71: Generated 2145 of the 2145 1-4 parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' +71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -286086,13 +286177,16 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 12 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 190.4 +71: Time: 0.093 0.046 199.8 71: (ns/day) (hour/ns) -71: Performance: 914.095 0.026 +71: Performance: 16.756 1.432 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (60 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -286104,17 +286198,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: -71: Generated 2145 of the 2145 1-4 parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -286133,14 +286218,20 @@ 71: NVE simulation: will use the initial temperature of 246.451 K for 71: determining the Verlet buffer size 71: +71: Generated 2145 of the 2145 non-bonded parameter combinations +71: +71: Generated 2145 of the 2145 1-4 parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -286151,6 +286242,9 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -286168,10 +286262,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 27 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.006 0.003 194.4 +71: Time: 0.022 0.011 198.9 71: (ns/day) (hour/ns) -71: Performance: 249.961 0.096 +71: Performance: 71.324 0.336 71: 71: 71: @@ -286184,10 +286281,10 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (16 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (24 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -286216,14 +286313,6 @@ 71: determining the Verlet buffer size 71: 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -286232,8 +286321,6 @@ 71: 71: There were 5 NOTEs 71: -71: This run will generate roughly 0 Mb of data -71: 71: There was 1 WARNING 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286251,12 +286338,22 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 191.2 +71: Time: 0.002 0.001 191.0 71: (ns/day) (hour/ns) -71: Performance: 858.061 0.028 +71: Performance: 985.940 0.024 +71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -286268,8 +286365,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -286297,22 +286394,12 @@ 71: determining the Verlet buffer size 71: 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING @@ -286326,18 +286413,28 @@ 71: and the -pin option is set to auto: will not pin threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). +71: +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: starting mdrun 'Alanine-dipeptide' 71: 8 steps, 0.0 ps. 71: 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 191.4 +71: Time: 0.002 0.001 191.9 71: (ns/day) (hour/ns) -71: Performance: 735.398 0.033 +71: Performance: 829.474 0.029 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (9 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 71: Parrinello-Rahman is not implemented in md-vv. @@ -286353,8 +286450,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -286385,14 +286482,14 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING @@ -286413,12 +286510,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 191.4 +71: Time: 0.002 0.001 192.4 71: (ns/day) (hour/ns) -71: Performance: 878.161 0.027 +71: Performance: 882.677 0.027 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (16 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -286441,8 +286538,7 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: -71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGro -71: upTest_WithinTolerances_7_input.mdp]: +71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) 71: @@ -286454,26 +286550,27 @@ 71: the COMM correction will be too small. 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 +71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: -71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGro -71: upTest_WithinTolerances_7_input.mdp]: +71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -71: This run will generate roughly 0 Mb of data 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: 71: Using 1 MPI process @@ -286490,12 +286587,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 147.9 +71: Time: 0.002 0.001 192.0 71: (ns/day) (hour/ns) -71: Performance: 744.293 0.032 +71: Performance: 824.442 0.029 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (15 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (20 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -286537,13 +286634,13 @@ 71: 71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data 71: @@ -286567,12 +286664,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 191.6 +71: Time: 0.002 0.001 190.9 71: (ns/day) (hour/ns) -71: Performance: 739.903 0.032 +71: Performance: 962.092 0.025 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (15 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (20 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -286620,12 +286717,12 @@ 71: 71: 71: +71: This run will generate roughly 0 Mb of data 71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING 71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -71: This run will generate roughly 0 Mb of data 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: 71: Using 1 MPI process @@ -286633,7 +286730,7 @@ 71: 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus -71: and the -pin option is set to auto: will not pin threads to cpus. +71: threads to cpus. 71: This can lead to significant performance degradation. 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine-dipeptide' @@ -286642,12 +286739,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.010 0.005 197.1 +71: Time: 0.001 0.001 191.0 71: (ns/day) (hour/ns) -71: Performance: 151.613 0.158 +71: Performance: 1039.022 0.023 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (32 ms) +71: and the -pin option is set to auto: will not pin [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (39 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -286659,8 +286756,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -286717,12 +286814,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.090 0.045 199.7 +71: Time: 0.001 0.001 190.4 71: (ns/day) (hour/ns) -71: Performance: 17.278 1.389 +71: Performance: 1004.772 0.024 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (75 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (29 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -286731,10 +286828,10 @@ 71: your simulation. 71: 71: -71: upTest_WithinTolerances_11_input.mdp]: +71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroGenerated 2145 of the 2145 non-bonded parameter combinations +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2145 of the 2145 1-4 parameter combinations @@ -286792,13 +286889,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.087 0.044 199.7 +71: Time: 0.002 0.001 191.1 71: (ns/day) (hour/ns) -71: Performance: 17.776 1.350 +71: Performance: 905.970 0.026 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (75 ms) -71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (290 ms total) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (26 ms) +71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (312 ms total) 71: 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -286824,7 +286921,7 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to 2061401592 +71: Setting gen_seed to 2126467052 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -286852,15 +286949,12 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 17 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.068 0.034 199.7 +71: Time: 0.001 0.001 189.4 71: (ns/day) (hour/ns) -71: Performance: 45.364 0.529 +71: Performance: 2651.619 0.009 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (43 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (6 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -286884,19 +286978,20 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -541073613 +71: Setting gen_seed to 989765631 71: 71: Velocities were taken from a Maxwell distribution at 0 K +71: 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected -71: 71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs -71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +71: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_Acce[ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) +71: lerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used 71: Using 1 MPI process 71: Using 2 OpenMP threads @@ -286911,15 +287006,11 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 18 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.007 0.003 197.1 +71: Time: 0.001 0.001 189.2 71: (ns/day) (hour/ns) -71: Performance: 463.840 0.052 +71: Performance: 2775.737 0.009 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (12 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -286943,7 +287034,7 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -395604561 +71: Setting gen_seed to -234965009 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: @@ -286971,15 +287062,12 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 13 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.090 0.045 199.8 +71: Time: 0.008 0.004 197.7 71: (ns/day) (hour/ns) -71: Performance: 34.669 0.692 +71: Performance: 372.635 0.064 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (54 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (17 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -286990,31 +287078,31 @@ 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance -71: 0 +71: < 0 71: 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: = 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -288582,7 +288661,20 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: +72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (119 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 72: Generating 1-4 interactions: fudge = 0.5 +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -288602,25 +288694,6 @@ 72: determining the Verlet buffer size 72: 72: -72: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: -72: You are using a plain Coulomb cut-off, which might produce artifacts. -72: You might want to consider using PME electrostatics. -72: -72: -72: -72: There were 5 NOTEs -72: -72: There was 1 WARNING -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' -72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm @@ -288630,6 +288703,16 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data +72: +72: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: +72: You are using a plain Coulomb cut-off, which might produce artifacts. +72: You might want to consider using PME electrostatics. +72: +72: +72: +72: There were 5 NOTEs +72: +72: There was 1 WARNING 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -288648,22 +288731,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 3.5%. -72: The balanceable part of the MD step is 61%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.2%. +72: Average load imbalance: 1.1%. +72: The 72: +72: balanceable part of the MD step is 63%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.7%. 72: -72: NOTE: 18 % of the run time was spent in domain decomposition, -72: 8 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 11 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options +72: NOTE: 19 % of the run time was spent in domain decomposition, +72: 10 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.438 0.110 399.6 +72: Time: 0.358 0.090 399.6 72: (ns/day) (hour/ns) -72: Performance: 7.091 3.385 +72: Performance: 8.687 2.763 72: 72: 72: @@ -288676,13 +288758,11 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: -72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (134 ms) +72: Generating 1-4 interactions: fudge = 0.5 +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (114 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations @@ -288693,6 +288773,16 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -288715,16 +288805,6 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: @@ -288746,14 +288826,14 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.292 0.073 399.6 +72: Time: 0.293 0.074 398.5 +72: (ns/day) (hour/ns) +72: Performance: 10.573 2.270 72: 72: -72: (ns/day) (hour/ns) -72: Performance: 10.652 2.253 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (103 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (99 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -288766,6 +288846,15 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -288790,15 +288879,8 @@ 72: 72: There was 1 WARNING 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... +72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: @@ -288809,8 +288891,6 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data -72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 -72: 72: Using 2 MPI processes 72: Using 2 OpenMP threads per MPI process 72: @@ -288831,12 +288911,12 @@ 72: t want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.298 0.075 398.9 +72: Time: 0.296 0.074 398.9 72: (ns/day) (hour/ns) -72: Performance: 10.405 2.307 +72: Performance: 10.479 2.290 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (100 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (99 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -288848,16 +288928,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: -72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -288870,6 +288942,24 @@ 72: the COMM correction will be too small. 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 +72: +72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: +72: You are using a plain Coulomb cut-off, which might produce artifacts. +72: You might want to consider using PME electrostatics. +72: +72: +72: +72: There were 4 NOTEs +72: +72: There was 1 WARNING +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K @@ -288880,17 +288970,7 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: -72: You are using a plain Coulomb cut-off, which might produce artifacts. -72: You might want to consider using PME electrostatics. -72: -72: -72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 4 NOTEs -72: -72: There was 1 WARNING 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: @@ -288908,18 +288988,18 @@ 72: Writing final coordinates. 72: 72: -72: 72: NOTE: 11 % of the run time was spent in domain decomposition, 72: 6 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.290 0.073 397.9 +72: Time: 0.291 0.073 399.6 72: (ns/day) (hour/ns) -72: Performance: 10.685 2.246 +72: Performance: 10.668 2.250 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (102 ms) +72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (97 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -288931,8 +289011,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -288953,26 +289033,26 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -72: -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: 72: Using 2 MPI processes @@ -288988,22 +289068,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 12 % of the run time was spent in domain decomposition, -72: 4 % of the run time was spent in pair search, +72: NOTE: 13 % of the run time was spent in domain decomposition, +72: 8 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 5 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options -72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.242 0.061 398.7 +72: Time: 0.245 0.061 398.2 72: (ns/day) (hour/ns) -72: Performance: 12.838 1.869 +72: Performance: 12.646 1.898 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (101 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (98 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -289037,16 +289114,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289057,6 +289124,16 @@ 72: 72: There was 1 WARNING 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: 72: Using 2 MPI processes @@ -289072,19 +289149,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 11 % of the run time was spent in domain decomposition, -72: 4 % of the run time was spent in pair search, +72: +72: NOTE: 13 % of the run time was spent in domain decomposition, +72: 7 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.243 0.061 398.9 +72: Time: 0.250 0.063 399.6 72: (ns/day) (hour/ns) -72: Performance: 12.746 1.883 +72: Performance: 12.418 1.933 72: 72: 72: -72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (98 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (99 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -289096,15 +289173,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -289118,25 +289188,32 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: @@ -289153,20 +289230,20 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 12 % of the run time was spent in domain decomposition, -72: 4 % of the run time was spent in pair search, +72: NOTE: 13 % of the run time was spent in domain decomposition, +72: 8 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.242 0.060 399.7 +72: Time: 0.248 0.062 398.7 +72: (ns/day) (hour/ns) +72: Performance: 12.523 1.916 72: 72: -72: (ns/day) (hour/ns) -72: Performance: 12.860 1.866 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (98 ms) -72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (789 ms total) +72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1126 ms total) 72: 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -289185,18 +289262,16 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 3 of the 3 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -570630757 +72: Setting gen_seed to -83984657 72: 72: Velocities were taken from a Maxwell distribution at 0 K -72: -72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -289204,6 +289279,8 @@ 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: +72: This run will generate roughly 0 Mb of data +72: 72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289223,25 +289300,28 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 1.6%. -72: The balanceable part of the MD step is 37%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.6%. +72: Average load imbalance: 41.8%. +72: The balanceable part of the MD step is 24%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 9.9%. 72: 72: -72: NOTE: 11 % of the run time was spent in domain decomposition, -72: 6 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) +72: NOTE: 9.9 % of the available CPU time was lost due to load imbalance +72: in the domain decomposition. +72: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +72: You can also consider manually changing the decomposition (option -dd); +72: e.g. by using fewer domains along the box dimension in which there is +72: considerable inhomogeneity in the simulated system. 72: -72: NOTE: 28 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options +72: NOTE: 31 % of the run time was spent in domain decomposition, +72: 9 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 375.1 +72: Time: 0.117 0.029 399.2 72: (ns/day) (hour/ns) -72: Performance: 2022.003 0.012 -72: +72: Performance: 53.194 0.451 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (8 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (50 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -289265,15 +289345,15 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -524431 +72: Setting gen_seed to -1073757825 72: 72: Velocities were taken from a Maxwell distribution at 0 K +72: 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected -72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs @@ -289295,23 +289375,22 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.2%. -72: The balanceable part of the MD step is 50%, load imbalance is computed from this. +72: Average load imbalance: 0.3%. +72: The balanceable part of the MD step is 38%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.1%. 72: 72: -72: NOTE: 22 % of the run time was spent in domain decomposition, -72: 15 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) -72: -72: NOTE: 6 % of the run time was spent communicating energies, +72: NOTE: 43 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.263 0.066 399.6 +72: Time: 0.010 0.003 387.7 72: (ns/day) (hour/ns) -72: Performance: 23.590 1.017 +72: Performance: 593.511 0.040 72: +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) +72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289327,13 +289406,24 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generated 3 of the 3 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to -137365509 +72: +72: Velocities were taken from a Maxwell distribution at 0 K +72: 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected +72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -289346,20 +289436,6 @@ 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). -72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (78 ms) -72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to -55 -72: -72: Velocities were taken from a Maxwell distribution at 0 K -72: -72: This run will generate roughly 0 Mb of data 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. 72: @@ -289368,25 +289444,25 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.3%. -72: The balanceable part of the MD step is 61%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.2%. +72: Average load imbalance: 0.0%. +72: The balanceable part of the MD step is 43%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.0%. 72: 72: -72: NOTE: 20 % of the run time was spent in domain decomposition, -72: 14 % of the run time was spent in pair search, +72: NOTE: 71 % of the run time was spent in domain decomposition, +72: 0 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.278 0.070 399.6 +72: Time: 0.069 0.017 398.7 72: (ns/day) (hour/ns) -72: Performance: 22.355 1.074 +72: Performance: 89.819 0.267 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (83 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (24 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: +72: elerationGroupTest_WithinTolerances_3_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of 72: your simulation. @@ -289400,22 +289476,22 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 3 of the 3 non-bonded parameter combinations +72: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccGenerated 3 of the 3 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 1004912382 +72: Setting gen_seed to -672157729 72: 72: Velocities were taken from a Maxwell distribution at 0 K -72: 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected +72: 72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs @@ -289437,30 +289513,29 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 4.1%. -72: The balanceable part of the MD step is 51%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.1%. +72: Average load imbalance: 3.1%. +72: The balanceable part of the MD step is 32%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.0%. 72: 72: -72: NOTE: 22 % of the run time was spent in domain decomposition, -72: 12 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 48 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.330 0.083 399.7 +72: Time: 0.047 0.012 397.3 72: (ns/day) (hour/ns) -72: Performance: 18.825 1.275 +72: Performance: 130.760 0.184 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (97 ms) -72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (268 ms total) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (22 ms) +72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (110 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 29 tests from 8 test suites ran. (27956 ms total) +72: [==========] 29 tests from 8 test suites ran. (30753 ms total) 72: [ PASSED ] 28 tests. 72: [ SKIPPED ] 1 test, listed below: 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 28.15 sec +72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 30.93 sec test 73 Start 73: MdrunSingleRankAlgorithmsTests @@ -289502,7 +289577,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Alanine dipeptide in vacuo' 73: 200 steps, 0.4 ps. -73: Setting the LD random seed to -23611457 +73: Setting the LD random seed to -39715361 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -289537,11 +289612,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.220 0.110 199.9 +73: Time: 0.667 0.334 200.0 73: (ns/day) (hour/ns) -73: Performance: 314.875 0.076 -73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (143 ms) -73: [----------] 1 test from DispersionCorrectionTest (143 ms total) +73: Performance: 104.122 0.230 +73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (372 ms) +73: [----------] 1 test from DispersionCorrectionTest (373 ms total) 73: 73: [----------] 1 test from OriresTest 73: [ RUN ] OriresTest.OriresCanRun @@ -289568,7 +289643,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 73: 10 steps, 0.0 ps. -73: Setting the LD random seed to -1207963697 +73: Setting the LD random seed to 1605910495 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -289596,15 +289671,12 @@ 73: 73: Writing final coordinates. 73: -73: NOTE: 17 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) -73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.037 0.019 199.5 +73: Time: 0.004 0.002 195.4 73: (ns/day) (hour/ns) -73: Performance: 102.603 0.234 -73: [ OK ] OriresTest.OriresCanRun (284 ms) -73: [----------] 1 test from OriresTest (285 ms total) +73: Performance: 889.990 0.027 +73: [ OK ] OriresTest.OriresCanRun (260 ms) +73: [----------] 1 test from OriresTest (260 ms total) 73: 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -289636,7 +289708,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to 1572321727 +73: Setting the LD random seed to -539541554 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -289657,13 +289729,13 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.020 0.010 199.0 +73: Time: 0.032 0.016 199.4 73: (ns/day) (hour/ns) -73: Performance: 459.628 0.052 +73: Performance: 279.871 0.086 73: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 73: -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (40449 ms) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (40012 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 73: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 73: The supported numbers are > 1. @@ -289707,7 +289779,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -805314625 +73: Setting the LD random seed to -17076321 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -289726,18 +289798,18 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.012 0.006 196.4 +73: Time: 0.006 0.003 197.1 73: (ns/day) (hour/ns) -73: Performance: 759.283 0.032 +73: Performance: 1582.151 0.015 73: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16473 ms) -73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56922 ms total) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16502 ms) +73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56515 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 5 tests from 3 test suites ran. (57364 ms total) +73: [==========] 5 tests from 3 test suites ran. (57166 ms total) 73: [ PASSED ] 5 tests. -73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 57.44 sec +73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 57.25 sec test 74 Start 74: Minimize1RankTests @@ -289773,8 +289845,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -289784,6 +289854,8 @@ 74: 74: 74: There were 4 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -289808,7 +289880,7 @@ 74: Maximum force = 1.8629692e+02 on atom 13 74: Norm of force = 8.7721836e+01 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (262 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (263 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -289873,9 +289945,7 @@ 74: Maximum force = 4.2726685e+02 on atom 13 74: Norm of force = 1.8452681e+02 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (219 ms) -74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 -74: +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -289886,6 +289956,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: +74: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (239 ms) +74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 74: Generated 20503 of the 20503 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 1 74: @@ -289912,6 +289984,8 @@ 74: 74: 74: There were 4 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -289935,10 +290009,8 @@ 74: Potential Energy = 3.1937723e+02 74: Maximum force = 9.9988691e+03 on atom 9 74: Norm of force = 4.6167015e+03 -74: -74: This run will generate roughly 0 Mb of data 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (58 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -289972,9 +290044,7 @@ 74: 74: 74: -74: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithCon -74: This run will generate roughly 0 Mb of data -74: straints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: +74: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, @@ -290009,8 +290079,10 @@ 74: Potential Energy = 1.5174414e+02 74: Maximum force = 7.4208760e+03 on atom 9 74: Norm of force = 3.5692977e+03 +74: +74: This run will generate roughly 0 Mb of data 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (57 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (52 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -290063,8 +290135,6 @@ 74: 74: 74: There were 5 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: @@ -290077,6 +290147,8 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: +74: This run will generate roughly 0 Mb of data +74: 74: Steepest Descents: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 @@ -290091,7 +290163,7 @@ 74: Maximum force = 4.5702216e+02 on atom 17 74: Norm of force = 1.8327095e+02 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (16 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -290180,7 +290252,7 @@ 74: Norm of force = 7.9232004e+01 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms) -74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (608 ms total) +74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (639 ms total) 74: 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -290195,9 +290267,6 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: @@ -290209,8 +290278,6 @@ 74: 74: 74: There were 3 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -290231,8 +290298,15 @@ 74: Potential Energy = -9.7425687e-01 74: Maximum force = 4.0132279e+00 on atom 1 74: Norm of force = 1.6383933e+00 +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: This run will generate roughly 0 Mb of data 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290243,6 +290317,9 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -290254,6 +290331,8 @@ 74: 74: 74: There were 3 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 74: Using 1 MPI process 74: Using 2 OpenMP threads @@ -290277,13 +290356,6 @@ 74: Potential Energy = -9.9064195e-01 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 -74: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (8 ms) -74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' -74: -74: This run will generate roughly 0 Mb of data 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 @@ -290346,7 +290418,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -290359,8 +290431,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -290409,7 +290481,7 @@ 74: Maximum force = 9.9704229e+03 on atom 9 74: Norm of force = 4.6227534e+03 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (55 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -290475,7 +290547,7 @@ 74: 74: This run will generate roughly 0 Mb of data 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (49 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -290519,8 +290591,6 @@ 74: 74: There was 1 WARNING 74: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -74: -74: This run will generate roughly 0 Mb of data 74: Using 1 MPI process 74: Using 2 OpenMP threads 74: @@ -290533,6 +290603,8 @@ 74: Low-Memory BFGS Minimizer: 74: Tolerance (Fmax) = 1.00000e+01 74: Number of steps = 4 +74: +74: This run will generate roughly 0 Mb of data 74: Using 10 BFGS correction steps. 74: 74: F-max = 2.41672e+04 on atom 10 @@ -290557,13 +290629,13 @@ 74: Maximum force = 1.2685385e+04 on atom 10 74: Norm of force = 6.0643598e+03 74: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) -74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (168 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (51 ms) +74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (170 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 12 tests from 2 test suites ran. (789 ms total) +74: [==========] 12 tests from 2 test suites ran. (823 ms total) 74: [ PASSED ] 12 tests. -74/96 Test #74: Minimize1RankTests ........................... Passed 0.93 sec +74/96 Test #74: Minimize1RankTests ........................... Passed 0.98 sec test 75 Start 75: Minimize2RankTests @@ -290634,7 +290706,7 @@ 75: Maximum force = 1.8629709e+02 on atom 13 75: Norm of force = 8.7721970e+01 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (312 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (301 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -290699,9 +290771,7 @@ 75: Maximum force = 4.2727243e+02 on atom 13 75: Norm of force = 1.8452909e+02 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (304 ms) -75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 -75: +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290712,8 +290782,10 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generating 1-4 interactions: fudge = 1 +75: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (304 ms) +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 75: Generated 20503 of the 20503 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 1 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -290729,8 +290801,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -290745,6 +290815,8 @@ 75: Using 2 OpenMP threads per MPI process 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. @@ -290764,9 +290836,7 @@ 75: Maximum force = 9.9988691e+03 on atom 9 75: Norm of force = 4.6167015e+03 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (120 ms) -75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 -75: +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290777,6 +290847,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: +75: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (121 ms) +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 75: @@ -290798,9 +290870,7 @@ 75: 75: 75: -75: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithCon -75: This run will generate roughly 0 Mb of data -75: straints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: +75: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, @@ -290814,6 +290884,8 @@ 75: Using 2 OpenMP threads per MPI process 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. @@ -290836,7 +290908,7 @@ 75: Maximum force = 7.4208833e+03 on atom 9 75: Norm of force = 3.5692986e+03 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (73 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (128 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -290880,10 +290952,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 -75: 75: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -290900,6 +290968,8 @@ 75: Using 2 OpenMP threads per MPI process 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. @@ -290919,6 +290989,8 @@ 75: Maximum force = 4.5702222e+02 on atom 17 75: Norm of force = 1.8327095e+02 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (104 ms) +75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290930,8 +291002,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 2145 of the 2145 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 +75: Generated 2145 of the 2145 non-bonded parameter combinations 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: @@ -290948,14 +291020,6 @@ 75: NOTE 4 [file unknown]: 75: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 75: -75: -75: Cleaning up constraints and constant bonded interactions with virtual sites -75: -75: Removed 18 Angles with virtual sites, 21 left -75: -75: Removed 10 Proper Dih.s with virtual sites, 44 left -75: -75: Converted 15 Constraints with virtual sites to connections, 7 left 75: Number of degrees of freedom in T-Coupling group System is 23.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: @@ -290965,8 +291029,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 6 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -290977,6 +291039,16 @@ 75: 75: There were 6 NOTEs 75: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +75: +75: Cleaning up constraints and constant bonded interactions with virtual sites +75: +75: Removed 18 Angles with virtual sites, 21 left +75: +75: Removed 10 Proper Dih.s with virtual sites, 44 left +75: +75: Converted 15 Constraints with virtual sites to connections, 7 left +75: +75: This run will generate roughly 0 Mb of data 75: Update groups can not be used for this system because an incompatible virtual site type is used 75: 75: Using 2 MPI processes @@ -291004,9 +291076,9 @@ 75: Potential Energy = -1.6941266e+02 75: Maximum force = 2.1838609e+02 on atom 17 75: Norm of force = 7.9233324e+01 -75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraint[ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (15 ms) -75: s_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (837 ms total) +75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (156 ms) +75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1118 ms total) 75: 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -291021,13 +291093,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -291058,9 +291125,7 @@ 75: Maximum force = 4.0132279e+00 on atom 3 75: Norm of force = 1.6383933e+00 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) -75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 -75: +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291071,13 +291136,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -291103,6 +291163,18 @@ 75: F-max = 4.01323e+00 on atom 3 75: F-Norm = 1.63839e+00 75: +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: This run will generate roughly 0 Mb of data +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: This run will generate roughly 0 Mb of data 75: 75: writing lowest energy coordinates. 75: @@ -291111,12 +291183,12 @@ 75: Maximum force = 2.5781672e+00 on atom 3 75: Norm of force = 1.0525324e+00 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -75: ith the Verlet scheme, nstlist has no effect on the accuracy of +75: that with the Verlet scheme, nstlist has no effect on the accuracy of 75: your simulation. 75: 75: @@ -291128,13 +291200,11 @@ 75: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 75: -75: that wGenerated 1 of the 1 non-bonded parameter combinations +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -291146,7 +291216,9 @@ 75: There were 3 NOTEs 75: 75: There was 1 WARNING -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) +75: +75: This run will generate roughly 0 Mb of data +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291174,8 +291246,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -291185,6 +291255,8 @@ 75: 75: 75: There were 4 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -291209,9 +291281,7 @@ 75: Maximum force = 9.9704229e+03 on atom 9 75: Norm of force = 4.6227537e+03 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (53 ms) -75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 -75: +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291222,6 +291292,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (62 ms) +75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 75: @@ -291237,8 +291309,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -291253,6 +291323,8 @@ 75: Using 2 OpenMP threads per MPI process 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. @@ -291275,9 +291347,7 @@ 75: Maximum force = 7.5018237e+03 on atom 9 75: Norm of force = 3.6139019e+03 75: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (52 ms) -75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 -75: +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291292,14 +291362,14 @@ 75: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 75: +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (59 ms) +75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: 75: Excluding 3 bonded neighbours molecule type 'Glycine' -75: -75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 27.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: @@ -291320,13 +291390,15 @@ 75: There were 4 NOTEs 75: 75: There was 1 WARNING -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) -75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (173 ms total) +75: +75: This run will generate roughly 0 Mb of data +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms) +75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (181 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 12 tests from 2 test suites ran. (1027 ms total) +75: [==========] 12 tests from 2 test suites ran. (1315 ms total) 75: [ PASSED ] 12 tests. -75/96 Test #75: Minimize2RankTests ........................... Passed 1.21 sec +75/96 Test #75: Minimize2RankTests ........................... Passed 1.50 sec test 76 Start 76: MdrunNonIntegratorTests @@ -291347,9 +291419,9 @@ 76: 76: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 76: total useful -76: Ewald all geom. 4xM 0.116 0.1158 10.2829 5.4401 -76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (14 ms) -76: [----------] 1 test from NonbondedBenchTest (14 ms total) +76: Ewald all geom. 4xM 0.116 0.1160 10.2622 5.4292 +76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (19 ms) +76: [----------] 1 test from NonbondedBenchTest (20 ms total) 76: 76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -291402,9 +291474,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.4 +76: Time: 0.002 0.001 194.7 76: (ns/day) (hour/ns) -76: Performance: 1467.157 0.016 +76: Performance: 1186.327 0.020 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -291420,18 +291492,18 @@ 76: trr version: GMX_trn_file (single precision) 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 191.6 +76: Time: 0.001 0.000 192.7 76: (ns/day) (hour/ns) -76: Performance: 5310.857 0.005 +76: Performance: 3139.956 0.008 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (6 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (10 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -291482,9 +291554,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 195.4 +76: Time: 0.002 0.001 195.8 76: (ns/day) (hour/ns) -76: Performance: 1700.882 0.014 +76: Performance: 1447.168 0.017 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -291499,18 +291571,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 25 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.000 191.9 76: (ns/day) (hour/ns) -76: Performance: 5181.324 0.005 +76: Performance: 3432.086 0.007 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (5 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (7 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -291555,9 +291627,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.5 +76: Time: 0.009 0.004 198.1 76: (ns/day) (hour/ns) -76: Performance: 1912.634 0.013 +76: Performance: 338.997 0.071 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 76: @@ -291573,18 +291645,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 57 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.1 +76: Time: 0.050 0.025 199.8 76: (ns/day) (hour/ns) -76: Performance: 5265.465 0.005 +76: Performance: 58.359 0.411 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (5 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (37 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -291631,9 +291703,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.007 0.004 197.8 +76: Time: 0.113 0.057 199.9 76: (ns/day) (hour/ns) -76: Performance: 395.468 0.061 +76: Performance: 25.936 0.925 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 76: @@ -291649,18 +291721,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 73 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.050 0.025 199.8 +76: Time: 0.008 0.004 198.7 76: (ns/day) (hour/ns) -76: Performance: 58.147 0.413 +76: Performance: 363.050 0.066 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (35 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (70 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -291719,13 +291791,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.132 0.066 199.9 +76: Time: 0.002 0.001 192.0 76: (ns/day) (hour/ns) -76: Performance: 22.199 1.081 +76: Performance: 1781.548 0.013 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -291740,18 +291809,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 58 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.042 0.021 199.8 +76: Time: 0.001 0.000 192.0 76: (ns/day) (hour/ns) -76: Performance: 70.111 0.342 +76: Performance: 3611.133 0.007 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (316 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (245 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -291810,13 +291879,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 15 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.068 0.034 199.8 +76: Time: 0.002 0.001 195.6 76: (ns/day) (hour/ns) -76: Performance: 42.930 0.559 +76: Performance: 1283.457 0.019 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -291831,18 +291897,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 60 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.041 0.020 199.7 +76: Time: 0.001 0.000 190.8 76: (ns/day) (hour/ns) -76: Performance: 71.899 0.334 +76: Performance: 3500.337 0.007 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (266 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (216 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -291896,9 +291962,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.1 +76: Time: 0.002 0.001 192.4 76: (ns/day) (hour/ns) -76: Performance: 1573.587 0.015 +76: Performance: 1693.401 0.014 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 76: @@ -291918,14 +291984,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 191.6 +76: Time: 0.001 0.000 191.7 76: (ns/day) (hour/ns) -76: Performance: 3018.419 0.008 +76: Performance: 3188.713 0.008 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (223 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (220 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -291981,9 +292047,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.3 +76: Time: 0.002 0.001 193.4 76: (ns/day) (hour/ns) -76: Performance: 1528.683 0.016 +76: Performance: 1603.486 0.015 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 76: @@ -292003,14 +292069,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 191.2 +76: Time: 0.001 0.000 192.3 76: (ns/day) (hour/ns) -76: Performance: 3280.401 0.007 +76: Performance: 3420.652 0.007 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (223 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (210 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -292095,9 +292161,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.021 0.010 198.9 +76: Time: 0.003 0.001 194.8 76: (ns/day) (hour/ns) -76: Performance: 139.988 0.171 +76: Performance: 998.475 0.024 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -292114,18 +292180,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 50 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.064 0.032 199.8 +76: Time: 0.001 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 45.799 0.524 +76: Performance: 2325.630 0.010 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (59 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (13 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -292210,9 +292276,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.084 0.042 199.7 +76: Time: 0.003 0.002 195.1 76: (ns/day) (hour/ns) -76: Performance: 34.836 0.689 +76: Performance: 925.431 0.026 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -292229,18 +292295,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 50 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.065 0.033 199.8 +76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 44.820 0.535 +76: Performance: 2364.911 0.010 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (105 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (14 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -292318,9 +292384,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.067 0.034 199.7 +76: Time: 0.016 0.008 198.5 76: (ns/day) (hour/ns) -76: Performance: 43.534 0.551 +76: Performance: 179.301 0.134 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 76: @@ -292338,18 +292404,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 32 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.011 199.4 +76: Time: 0.001 0.001 192.7 76: (ns/day) (hour/ns) -76: Performance: 130.826 0.183 +76: Performance: 2209.682 0.011 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (120 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (67 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -292429,9 +292495,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.016 0.008 198.4 +76: Time: 0.003 0.002 195.4 76: (ns/day) (hour/ns) -76: Performance: 181.584 0.132 +76: Performance: 842.532 0.028 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 76: @@ -292449,19 +292515,19 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 192.2 +76: Time: 0.001 0.001 192.8 76: (ns/day) (hour/ns) -76: Performance: 2760.123 0.009 +76: Performance: 2203.360 0.011 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (43 ms) -76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1413 ms total) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (32 ms) +76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1147 ms total) 76: 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -292530,9 +292596,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 193.7 +76: Time: 0.003 0.001 193.5 76: (ns/day) (hour/ns) -76: Performance: 957.208 0.025 +76: Performance: 1074.585 0.022 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292547,13 +292613,13 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 192.1 +76: Time: 0.001 0.001 191.7 76: (ns/day) (hour/ns) -76: Performance: 2603.801 0.009 +76: Performance: 2024.513 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -292625,9 +292691,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 193.5 +76: Time: 0.003 0.001 190.8 76: (ns/day) (hour/ns) -76: Performance: 983.021 0.024 +76: Performance: 1099.125 0.022 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292642,18 +292708,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 14 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 191.8 +76: Time: 0.001 0.001 192.2 76: (ns/day) (hour/ns) -76: Performance: 1678.179 0.014 +76: Performance: 2011.951 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (17 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -292720,9 +292786,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.003 196.1 +76: Time: 0.003 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 533.154 0.045 +76: Performance: 1103.456 0.022 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292737,18 +292803,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.5 +76: Time: 0.001 0.001 191.6 76: (ns/day) (hour/ns) -76: Performance: 2580.894 0.009 +76: Performance: 1957.608 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (16 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -292815,9 +292881,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 193.2 +76: Time: 0.003 0.001 193.1 76: (ns/day) (hour/ns) -76: Performance: 1075.147 0.022 +76: Performance: 1113.025 0.022 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292832,18 +292898,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 12 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.3 +76: Time: 0.001 0.001 191.7 76: (ns/day) (hour/ns) -76: Performance: 1394.746 0.017 +76: Performance: 2056.960 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (15 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -292910,9 +292976,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 195.4 +76: Time: 0.003 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 641.061 0.037 +76: Performance: 1102.271 0.022 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292927,18 +292993,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 28 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.2 +76: Time: 0.001 0.001 192.0 76: (ns/day) (hour/ns) -76: Performance: 1660.985 0.014 +76: Performance: 1978.354 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (17 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -293005,9 +293071,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.4 +76: Time: 0.009 0.005 197.2 76: (ns/day) (hour/ns) -76: Performance: 1162.596 0.021 +76: Performance: 318.805 0.075 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293022,18 +293088,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 37 % of the run time was spent in pair search, +76: NOTE: 55 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.6 +76: Time: 0.059 0.030 199.7 76: (ns/day) (hour/ns) -76: Performance: 1274.430 0.019 +76: Performance: 49.550 0.484 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (48 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -293099,10 +293165,13 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 11 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.002 195.7 +76: Time: 0.180 0.090 199.9 76: (ns/day) (hour/ns) -76: Performance: 601.268 0.040 +76: Performance: 16.309 1.472 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293117,18 +293186,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 15 % of the run time was spent in pair search, +76: NOTE: 55 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 191.7 +76: Time: 0.058 0.029 199.7 76: (ns/day) (hour/ns) -76: Performance: 1730.990 0.014 +76: Performance: 50.199 0.478 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (17 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (139 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -293194,10 +293263,13 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 12 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.003 195.6 +76: Time: 0.057 0.028 199.5 76: (ns/day) (hour/ns) -76: Performance: 579.384 0.041 +76: Performance: 51.856 0.463 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293212,18 +293284,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 55 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.9 +76: Time: 0.005 0.003 196.5 76: (ns/day) (hour/ns) -76: Performance: 2483.109 0.010 +76: Performance: 586.723 0.041 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (15 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (51 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -293290,9 +293362,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 198.3 +76: Time: 0.003 0.001 193.5 76: (ns/day) (hour/ns) -76: Performance: 157.927 0.152 +76: Performance: 983.335 0.024 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293307,18 +293379,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 191.7 76: (ns/day) (hour/ns) -76: Performance: 49.682 0.483 +76: Performance: 1931.221 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (56 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -293385,9 +293457,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.083 0.042 199.7 +76: Time: 0.003 0.001 192.9 76: (ns/day) (hour/ns) -76: Performance: 35.260 0.681 +76: Performance: 1009.602 0.024 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293402,18 +293474,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.7 +76: Time: 0.001 0.001 191.4 76: (ns/day) (hour/ns) -76: Performance: 2271.605 0.011 +76: Performance: 1931.221 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (63 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -293480,9 +293552,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.005 197.1 +76: Time: 0.002 0.001 192.9 76: (ns/day) (hour/ns) -76: Performance: 306.010 0.078 +76: Performance: 1171.661 0.020 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293497,18 +293569,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 55 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.010 0.005 198.2 76: (ns/day) (hour/ns) -76: Performance: 49.748 0.482 +76: Performance: 290.965 0.082 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (49 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (18 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -293575,9 +293644,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.186 0.093 199.9 +76: Time: 0.004 0.002 196.7 76: (ns/day) (hour/ns) -76: Performance: 15.787 1.520 +76: Performance: 756.458 0.032 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293592,18 +293661,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.7 +76: Time: 0.001 0.001 190.9 76: (ns/day) (hour/ns) -76: Performance: 1941.568 0.012 +76: Performance: 1912.040 0.013 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (108 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (15 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -293670,9 +293739,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.008 0.004 198.4 +76: Time: 0.004 0.002 196.7 76: (ns/day) (hour/ns) -76: Performance: 347.350 0.069 +76: Performance: 750.834 0.032 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293687,18 +293756,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 15 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 191.3 76: (ns/day) (hour/ns) -76: Performance: 1937.903 0.012 +76: Performance: 1965.729 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (17 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (15 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -293765,9 +293834,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 196.9 +76: Time: 0.004 0.002 196.7 76: (ns/day) (hour/ns) -76: Performance: 760.567 0.032 +76: Performance: 784.589 0.031 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293782,18 +293851,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.030 199.7 +76: Time: 0.001 0.001 191.5 76: (ns/day) (hour/ns) -76: Performance: 49.645 0.483 +76: Performance: 1931.221 0.012 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (46 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -293859,10 +293928,13 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 14 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.228 0.114 199.9 +76: Time: 0.097 0.048 199.8 76: (ns/day) (hour/ns) -76: Performance: 12.868 1.865 +76: Performance: 30.376 0.790 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293877,18 +293949,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 52 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.029 199.7 +76: Time: 0.015 0.008 198.8 76: (ns/day) (hour/ns) -76: Performance: 50.013 0.480 +76: Performance: 194.968 0.123 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (162 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (74 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -293954,13 +294026,13 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 15 % of the run time was spent in pair search, +76: NOTE: 27 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.045 0.022 199.7 +76: Time: 0.025 0.012 199.4 76: (ns/day) (hour/ns) -76: Performance: 65.700 0.365 +76: Performance: 118.901 0.202 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293975,18 +294047,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 59 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 190.8 +76: Time: 0.031 0.015 199.3 76: (ns/day) (hour/ns) -76: Performance: 1881.097 0.013 +76: Performance: 95.234 0.252 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (38 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (45 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -294053,9 +294125,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 196.8 +76: Time: 0.004 0.002 196.7 76: (ns/day) (hour/ns) -76: Performance: 762.733 0.031 +76: Performance: 664.000 0.036 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294070,18 +294142,15 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.3 +76: Time: 0.007 0.004 197.9 76: (ns/day) (hour/ns) -76: Performance: 1966.356 0.012 +76: Performance: 394.328 0.061 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (15 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (20 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -294148,9 +294217,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 196.7 +76: Time: 0.005 0.002 196.9 76: (ns/day) (hour/ns) -76: Performance: 786.091 0.031 +76: Performance: 636.622 0.038 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294165,18 +294234,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 192.1 +76: Time: 0.002 0.001 192.7 76: (ns/day) (hour/ns) -76: Performance: 1921.583 0.012 +76: Performance: 1641.075 0.015 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -294243,9 +294312,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 196.6 +76: Time: 0.004 0.002 197.2 76: (ns/day) (hour/ns) -76: Performance: 782.795 0.031 +76: Performance: 703.505 0.034 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294264,14 +294333,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.7 +76: Time: 0.002 0.001 191.9 76: (ns/day) (hour/ns) -76: Performance: 1943.405 0.012 +76: Performance: 1603.069 0.015 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (17 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -294338,9 +294407,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.012 0.006 198.8 +76: Time: 0.004 0.002 196.8 76: (ns/day) (hour/ns) -76: Performance: 249.074 0.096 +76: Performance: 791.342 0.030 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294355,18 +294424,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.5 +76: Time: 0.002 0.001 189.3 76: (ns/day) (hour/ns) -76: Performance: 1949.555 0.012 +76: Performance: 1749.672 0.014 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (19 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (15 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -294432,10 +294501,13 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 196.9 +76: Time: 0.038 0.019 199.6 76: (ns/day) (hour/ns) -76: Performance: 738.061 0.033 +76: Performance: 76.896 0.312 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294450,18 +294522,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 15 % of the run time was spent in pair search, +76: NOTE: 56 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 190.6 +76: Time: 0.065 0.033 199.7 76: (ns/day) (hour/ns) -76: Performance: 1894.402 0.013 +76: Performance: 45.187 0.531 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (15 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (67 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -294527,10 +294599,13 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 37 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 196.4 +76: Time: 0.020 0.010 199.3 76: (ns/day) (hour/ns) -76: Performance: 807.841 0.030 +76: Performance: 149.667 0.160 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294545,18 +294620,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.4 +76: Time: 0.002 0.001 182.3 76: (ns/day) (hour/ns) -76: Performance: 1970.759 0.012 +76: Performance: 1749.175 0.014 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (27 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -294618,9 +294693,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.5 +76: Time: 0.003 0.002 194.4 76: (ns/day) (hour/ns) -76: Performance: 962.142 0.025 +76: Performance: 905.703 0.026 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -294636,18 +294711,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 14 % of the run time was spent in pair search, +76: NOTE: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.1 +76: Time: 0.002 0.001 191.6 76: (ns/day) (hour/ns) -76: Performance: 1622.490 0.015 +76: Performance: 1837.886 0.013 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (23 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -294709,9 +294784,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.1 +76: Time: 0.003 0.002 194.5 76: (ns/day) (hour/ns) -76: Performance: 943.863 0.025 +76: Performance: 897.000 0.027 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -294727,18 +294802,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 191.2 +76: Time: 0.002 0.001 192.4 76: (ns/day) (hour/ns) -76: Performance: 1820.506 0.013 +76: Performance: 1734.890 0.014 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (23 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -294800,9 +294875,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.5 +76: Time: 0.003 0.002 194.2 76: (ns/day) (hour/ns) -76: Performance: 927.940 0.026 +76: Performance: 892.064 0.027 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -294818,18 +294893,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.2 +76: Time: 0.001 0.001 190.9 76: (ns/day) (hour/ns) -76: Performance: 1885.127 0.013 +76: Performance: 2188.488 0.011 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (23 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -294891,9 +294966,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.2 +76: Time: 0.003 0.001 192.4 76: (ns/day) (hour/ns) -76: Performance: 953.652 0.025 +76: Performance: 1009.602 0.024 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -294909,18 +294984,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 191.4 +76: Time: 0.002 0.001 184.0 76: (ns/day) (hour/ns) -76: Performance: 1861.207 0.013 +76: Performance: 1619.930 0.015 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (23 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -294982,9 +295057,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.6 +76: Time: 0.003 0.002 195.0 76: (ns/day) (hour/ns) -76: Performance: 911.870 0.026 +76: Performance: 851.970 0.028 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295000,18 +295075,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 191.2 +76: Time: 0.002 0.001 191.9 76: (ns/day) (hour/ns) -76: Performance: 1868.545 0.013 +76: Performance: 1665.926 0.014 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (24 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -295073,9 +295148,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.3 +76: Time: 0.003 0.002 193.5 76: (ns/day) (hour/ns) -76: Performance: 957.060 0.025 +76: Performance: 829.710 0.029 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295091,18 +295166,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 191.3 +76: Time: 0.002 0.001 186.6 76: (ns/day) (hour/ns) -76: Performance: 1789.830 0.013 +76: Performance: 1741.264 0.014 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (24 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -295164,9 +295239,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 193.9 +76: Time: 0.004 0.002 189.6 76: (ns/day) (hour/ns) -76: Performance: 1054.716 0.023 +76: Performance: 717.349 0.033 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295182,18 +295257,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.2 +76: Time: 0.002 0.001 186.5 76: (ns/day) (hour/ns) -76: Performance: 1874.800 0.013 +76: Performance: 1528.683 0.016 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -295255,9 +295330,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.3 +76: Time: 0.003 0.001 193.7 76: (ns/day) (hour/ns) -76: Performance: 933.848 0.026 +76: Performance: 1077.027 0.022 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295273,18 +295348,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 190.9 +76: Time: 0.001 0.001 191.5 76: (ns/day) (hour/ns) -76: Performance: 1861.207 0.013 +76: Performance: 2207.307 0.011 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -295346,9 +295421,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.3 +76: Time: 0.003 0.001 193.8 76: (ns/day) (hour/ns) -76: Performance: 942.852 0.025 +76: Performance: 1042.755 0.023 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295364,13 +295439,13 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 191.2 +76: Time: 0.002 0.001 192.3 76: (ns/day) (hour/ns) -76: Performance: 1863.458 0.013 +76: Performance: 1798.188 0.013 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -295439,7 +295514,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.003 0.002 194.5 76: (ns/day) (hour/ns) -76: Performance: 915.937 0.026 +76: Performance: 923.212 0.026 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295455,18 +295530,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.1 +76: Time: 0.002 0.001 192.3 76: (ns/day) (hour/ns) -76: Performance: 1894.984 0.013 +76: Performance: 1246.579 0.019 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (21 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -295528,9 +295603,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 193.0 +76: Time: 0.003 0.002 194.4 76: (ns/day) (hour/ns) -76: Performance: 871.494 0.028 +76: Performance: 878.328 0.027 76: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295546,24 +295621,24 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 49 % of the run time was spent in pair search, +76: NOTE: 11 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.067 0.033 199.7 +76: Time: 0.002 0.001 193.4 76: (ns/day) (hour/ns) -76: Performance: 44.038 0.545 +76: Performance: 1290.177 0.019 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (60 ms) -76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1043 ms total) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (23 ms) +76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (958 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 46 tests from 3 test suites ran. (2480 ms total) +76: [==========] 46 tests from 3 test suites ran. (2134 ms total) 76: [ PASSED ] 46 tests. -76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 2.56 sec +76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 2.22 sec test 77 Start 77: MdrunTpiTests @@ -295600,7 +295675,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (230 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (223 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/1 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -295628,7 +295703,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (211 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (216 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/2 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -295656,11 +295731,11 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (213 ms) -77: [----------] 3 tests from Simple/TpiTest (656 ms total) +77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (217 ms) +77: [----------] 3 tests from Simple/TpiTest (658 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 3 tests from 1 test suite ran. (660 ms total) +77: [==========] 3 tests from 1 test suite ran. (663 ms total) 77: [ PASSED ] 3 tests. 77/96 Test #77: MdrunTpiTests ................................ Passed 0.74 sec test 78 @@ -295678,16 +295753,14 @@ 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -83889315 +78: Setting the LD random seed to -3432869 +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: 78: Generated 10 of the 10 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' -78: Generating 1-4 interactions: fudge = 0.5 -78: -78: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -295702,9 +295775,11 @@ 78: 78: 78: -78: There were 3 NOTEs +78: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: 78: This run will generate roughly 0 Mb of data +78: +78: There were 3 NOTEs 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -295720,25 +295795,28 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 97 % of the run time was spent in domain decomposition, -78: 0 % of the run time was spent in pair search, +78: NOTE: 70 % of the run time was spent in domain decomposition, +78: 2 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 12 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.040 0.010 399.0 +78: Time: 0.005 0.001 393.0 78: (ns/day) (hour/ns) -78: Performance: 8.699 2.759 +78: Performance: 69.211 0.347 78: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (16 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (13 ms) 78: [ RUN ] MimicTest.AllQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -84035 -78: +78: Setting the LD random seed to 1876811057 78: Generating 1-4 interactions: fudge = 0.5 +78: 78: Generated 10 of the 10 non-bonded parameter combinations 78: 78: Generated 10 of the 10 1-4 parameter combinations @@ -295760,9 +295838,9 @@ 78: 78: 78: -78: This run will generate roughly 0 Mb of data -78: 78: There were 3 NOTEs +78: +78: This run will generate roughly 0 Mb of data 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -295778,36 +295856,28 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 19 % of the run time was spent in domain decomposition, -78: 8 % of the run time was spent in pair search, +78: NOTE: 95 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.002 0.000 379.5 +78: Time: 0.056 0.014 399.2 78: (ns/day) (hour/ns) -78: Performance: 209.412 0.115 +78: Performance: 6.158 3.898 78: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -78: [ OK ] MimicTest.AllQuantumMol (16 ms) -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ RUN ] MimicTest.TwoQuantumMol +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (26 ms) +78: [ RUN ] MimicTest.TwoQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -538193953 -78: -78: Generated 10 of the 10 non-bonded parameter combinations +78: Setting the LD random seed to 2034162661 78: Generating 1-4 interactions: fudge = 0.5 -78: -78: Generated 10 of the 10 1-4 parameter combinations -78: -78: Excluding 2 bonded neighbours molecule type 'SOL' -78: -78: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: -78: ol_input.mdp]: +78: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: NVE simulation with an initial temperature of zero: will use a Verlet 78: buffer of 10%. Check your energy drift! 78: @@ -295817,8 +295887,6 @@ 78: You might want to consider using PME electrostatics. 78: 78: -78: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumM -78: This run will generate roughly 0 Mb of data 78: 78: There were 3 NOTEs 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -295827,6 +295895,16 @@ 78: Using 2 OpenMP threads per MPI process 78: 78: +78: Generated 10 of the 10 non-bonded parameter combinations +78: +78: Generated 10 of the 10 1-4 parameter combinations +78: +78: Excluding 2 bonded neighbours molecule type 'SOL' +78: +78: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/4water.gro', all velocities are zero +78: +78: This run will generate roughly 0 Mb of data +78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. 78: This can lead to significant performance degradation. @@ -295836,36 +295914,32 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 19 % of the run time was spent in domain decomposition, -78: 12 % of the run time was spent in pair search, +78: NOTE: 57 % of the run time was spent in domain decomposition, +78: 3 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 6 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 370.2 +78: Time: 0.005 0.001 391.4 78: (ns/day) (hour/ns) -78: Performance: 378.078 0.063 +78: Performance: 73.889 0.325 78: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (6 ms) -78: [ RUN ] MimicTest.BondCuts +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (11 ms) 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to 1934621622 +78: [ RUN ] MimicTest.BondCuts +78: Setting the LD random seed to -369222857 78: 78: Generated 2211 of the 2211 non-bonded parameter combinations -78: 78: Generating 1-4 interactions: fudge = 0.5 +78: 78: Generated 2211 of the 2211 1-4 parameter combinations 78: 78: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/ala.gro' -78: 78: Number of degrees of freedom in T-Coupling group rest is 66.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -295873,6 +295947,7 @@ 78: NVE simulation: will use the initial temperature of 300.368 K for 78: determining the Verlet buffer size 78: +78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 78: 78: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm @@ -295881,12 +295956,12 @@ 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: -78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. 78: 78: +78: 78: This run will generate roughly 0 Mb of data 78: 78: There were 3 NOTEs @@ -295905,19 +295980,19 @@ 78: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 21 % of the run time was spent communicating energies, +78: NOTE: 61 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.002 0.001 385.0 +78: Time: 0.039 0.010 398.6 78: (ns/day) (hour/ns) -78: Performance: 134.667 0.178 +78: Performance: 8.900 2.697 78: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (12 ms) -78: [----------] 4 tests from MimicTest (53 ms total) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (24 ms) +78: [----------] 4 tests from MimicTest (75 ms total) 78: 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -78: Setting the LD random seed to 1140844543 +78: Setting the LD random seed to 1341644127 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 @@ -295935,13 +296010,13 @@ 78: buffer of 10%. Check your energy drift! 78: 78: -78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to -536887298 -78: 78: There was 1 NOTE +78: Generating 1-4 interactions: fudge = 0.5 +78: +78: This run will generate roughly 0 Mb of data +78: Setting the LD random seed to 2109709815 78: 78: Generated 3 of the 3 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 1-4 parameter combinations 78: @@ -295959,11 +296034,11 @@ 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to -975193507 +78: Setting the LD random seed to -8941953 78: 78: Generated 3 of the 3 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: +78: Generating 1-4 interactions: fudge = 0.5 78: Generated 3 of the 3 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' @@ -295974,11 +296049,11 @@ 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 78: -78: omDecSpecialCasesTest_input.mdp]: +78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: NVE simulation with an initial temperature of zero: will use a Verlet 78: buffer of 10%. Check your energy drift! 78: -78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DCalculating fourier grid dimensions for X Y Z +78: Calculating fourier grid dimensions for X Y Z 78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 @@ -295990,20 +296065,19 @@ 78: 78: 78: -78: There were 2 NOTEs -78: 78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to 1275066367 78: -78: Generated 3 of the 3 non-bonded parameter combinations +78: There were 2 NOTEs +78: Setting the LD random seed to -8460295 78: Generating 1-4 interactions: fudge = 0.5 78: +78: Generated 3 of the 3 non-bonded parameter combinations +78: 78: Generated 3 of the 3 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero -78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 78: @@ -296019,6 +296093,9 @@ 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: +78: This run will generate roughly 0 Mb of data +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 +78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 @@ -296026,8 +296103,6 @@ 78: for higher performance, increase the cut-off and the PME grid spacing. 78: 78: -78: This run will generate roughly 0 Mb of data -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 78: 78: There was 1 NOTE 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -296047,20 +296122,30 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.9%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 32.1%. +78: The balanceable part of the MD step is 34%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 10.9%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: +78: NOTE: 10.9 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 35 % of the run time was spent communicating energies, +78: NOTE: 17 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 17 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.007 0.002 393.6 +78: Time: 0.092 0.023 393.0 78: (ns/day) (hour/ns) -78: Performance: 1062.424 0.023 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (7 ms) +78: Performance: 77.721 0.309 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (31 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -296082,24 +296167,24 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 10 % of the run time was spent communicating energies, +78: NOTE: 13 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.424 0.106 399.2 +78: Time: 0.392 0.098 399.0 78: (ns/day) (hour/ns) -78: Performance: 17.091 1.404 -78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -78: Can not increase nstlist because an NVE ensemble is used -78: Using 2 MPI processes -78: Using 2 OpenMP threads per MPI process -78: -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (124 ms) +78: Performance: 18.451 1.301 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (106 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 +78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +78: Can not increase nstlist because an NVE ensemble is used +78: Using 2 MPI processes +78: Using 2 OpenMP threads per MPI process +78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -296112,17 +296197,25 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.0%. -78: The balanceable part of the MD step is 5%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.0%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 17.4%. +78: The balanceable part of the MD step is 17%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.9%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: +78: +78: NOTE: 12 % of the run time was spent in domain decomposition, +78: 5 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 9 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.039 0.010 398.7 +78: Time: 0.194 0.049 399.6 78: (ns/day) (hour/ns) -78: Performance: 185.331 0.129 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9694 ms) +78: Performance: 37.321 0.643 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9712 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -296140,16 +296233,16 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.054 0.014 395.6 +78: Time: 0.094 0.024 397.6 78: (ns/day) (hour/ns) -78: Performance: 131.871 0.182 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5095 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 -78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 +78: Performance: 77.024 0.312 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 78: Changing nstlist from 10 to 100, rlist from 1 to 1 78: +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5380 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 +78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: @@ -296164,17 +296257,17 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.037 0.009 398.7 +78: Time: 0.054 0.013 398.9 78: (ns/day) (hour/ns) -78: Performance: 195.500 0.123 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (19 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 +78: Performance: 135.176 0.178 78: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 78: Changing nstlist from 10 to 100, rlist from 1 to 1 78: 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (24 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -296186,16 +296279,16 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.049 0.012 395.5 +78: Time: 0.050 0.013 395.6 78: (ns/day) (hour/ns) -78: Performance: 145.656 0.165 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (27 ms) +78: Performance: 144.631 0.166 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (25 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14971 ms total) +78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (15280 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 16 tests from 2 test suites ran. (15056 ms total) +78: [==========] 16 tests from 2 test suites ran. (15384 ms total) 78: [ PASSED ] 10 tests. 78: [ SKIPPED ] 6 tests, listed below: 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -296204,7 +296297,7 @@ 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -78/96 Test #78: MdrunMpiTests ................................ Passed 15.21 sec +78/96 Test #78: MdrunMpiTests ................................ Passed 15.55 sec test 79 Start 79: MdrunMultiSimTests @@ -296216,42 +296309,30 @@ 79: [----------] 4 tests from InNvt/MultiSimTest 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimT +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: Setting the LD random seed to -1309687842 -79: Setting the LD random seed to -282149382 -79: -79: Generated 3 of the 3 non-bonded parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to 2129258703 -79: -79: Velocities were taken from a Maxwell distribution at 298 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: There were 2 NOTEs 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: This run will generate roughly 0 Mb of data +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -296260,25 +296341,38 @@ 79: 79: 79: There were 2 NOTEs +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs +79: est_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Setting the LD random seed to -73931544 +79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -46720293 +79: Setting gen_seed to -21532993 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Velocities were taken from a Maxwell distribution at 268 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -296289,46 +296383,38 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -306839588 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimT -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: est_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Setting the LD random seed to -46543361 -79: Setting the LD random seed to -51412993 +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Setting gen_seed to -182468642 79: -79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 +79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Setting gen_seed to -1107313715 +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to 1975512303 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Setting gen_seed to 528397790 +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Velocities were taken from a Maxwell distribution at 268 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Setting gen_seed to -278168249 +79: +79: Velocities were taken from a Maxwell distribution at 288 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -296338,83 +296424,90 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: 79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -1078002705 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: There were 2 NOTEs -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: Setting gen_seed to 1979512733 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: This run will generate roughly 0 Mb of data +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: st_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: st_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: -79: This is simulation 3 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread Using 1 OpenMP thread -79: 79: Using 1 OpenMP thread 79: -79: Using 1 OpenMP thread -79: -79: -79: -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 3 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. @@ -296424,8 +296517,8 @@ 79: 2 steps, 0.0 ps. 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. -79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. +79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: 79: Writing final coordinates. @@ -296435,32 +296528,28 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (81 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (43 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimT 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: est_ExitsNormally_1_input.mdp]: +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to 1876950746 +79: Setting the LD random seed to -142608138 +79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: 79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: There were 2 NOTEs -79: Setting the LD random seed to -4458501 -79: Setting the LD random seed to 2104359823 +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -296468,30 +296557,23 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -17178659 -79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Setting gen_seed to -1073747825 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: Generating 1-4 interactions: fudge = 0.5 +79: Setting gen_seed to 2112810899 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1611939862 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: There were 2 NOTEs 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -296502,164 +296584,179 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Velocities were taken from a Maxwell distribution at 298 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: st_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: This run will generate roughly 0 Mb of data +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: This is simulation 1 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -79: -79: -79: +79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: -79: NOTE: 33 % of the run time was spent communicating energies, +79: NOTE: 35 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 1 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process +79: +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: -79: NOTE: 34 % of the run time was spent communicating energies, +79: NOTE: 35 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (29 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (14 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimT -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -540016769 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: For a correct single-point energy evaluation with nsteps = 0, use +79: continuation = yes to avoid constraining the input coordinates. 79: -79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Setting the LD random seed to 1727614627 +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to 2046394229 +79: Setting the LD random seed to -1006668808 +79: Setting the LD random seed to -35651610 +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: For a correct single-point energy evaluation with nsteps = 0, use -79: continuation = yes to avoid constraining the input coordinates. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Setting gen_seed to -1612730498 +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Velocities were taken from a Maxwell distribution at 268 K -79: 79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: +79: Setting gen_seed to 1844902782 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: Setting gen_seed to 2135097331 -79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Velocities were taken from a Maxwell distribution at 268 K 79: est_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: You have set rlist larger than the interaction cut-offNumber of degrees of freedom in T-Coupling group System is 9.00 +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTNumber of degrees of freedom in T-Coupling group System is 9.00 +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: There were 2 NOTEs +79: Generating 1-4 interactions: fudge = 0.5 79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: +79: Setting gen_seed to -9805879 +79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: Setting the LD random seed to 2147297748 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: est_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: 79: +79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: There were 3 NOTEs -79: 79: There were 2 NOTEs -79: Generating 1-4 interactions: fudge = 0.5 -79: -79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: This run will generate roughly 0 Mb of data +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: There were 3 NOTEs 79: -79: Setting gen_seed to -1124862979 +79: Setting gen_seed to 2087583599 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -296669,28 +296766,32 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -822413833 +79: , but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs +79: Setting the LD random seed to 1073212125 +79: 79: Generated 3 of the 3 non-bonded parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -159790147 +79: Setting gen_seed to -1077946689 79: 79: Velocities were taken from a Maxwell distribution at 288 K 79: -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -296699,17 +296800,9 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: st_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -296720,27 +296813,27 @@ 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 2 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: -79: Using 1 MPI process 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread Using 1 OpenMP thread +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process 79: Using 1 OpenMP thread 79: 79: +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: @@ -296750,47 +296843,47 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps. -79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 0 steps, 0.0 ps. +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 1 steps, 0.0 ps. +79: 0 steps, 0.0 ps. +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. -79: +79: 1 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! +79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: Writing final coordinates. +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: Writing final coordinates. 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! +79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (25 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (57 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: @@ -296798,12 +296891,37 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -1100615187 +79: Setting the LD random seed to -604047389 79: 79: Generated 3 of the 3 non-bonded parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: Setting gen_seed to 1845493555 +79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: This run will generate roughly 0 Mb of data +79: +79: There were 2 NOTEs 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have @@ -296815,18 +296933,9 @@ 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Generating 1-4 interactions: fudge = 0.5 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: There were 2 NOTEs -79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. @@ -296834,36 +296943,20 @@ 79: 79: 79: There were 3 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: st_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -8391041 -79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Setting the LD random seed to -67179147 -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Setting the LD random seed to -617300225 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: 79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: Setting gen_seed to -73436266 +79: Setting gen_seed to -271718488 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: This run will generate roughly 0 Mb of data -79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -296877,31 +296970,31 @@ 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 1 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: +79: This is simulation 1 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: -79: Using 1 OpenMP thread per MPI process -79: -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: Using 1 OpenMP thread per MPI process +79: +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: starting mdrun 'spc2' 79: 0 steps, 0.0 ps. +79: starting mdrun 'spc2' 79: 1 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, @@ -296910,53 +297003,42 @@ 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: NOTE: 36 % of the run time was spent in domain decomposition, -79: 7 % of the run time was spent in pair search, +79: NOTE: 50 % of the run time was spent in domain decomposition, +79: 0 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Writing final coordinates. 79: -79: NOTE: 37 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (10 ms) +79: NOTE: 60 % of the run time was spent in domain decomposition, +79: 0 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (20 ms) 79: [----------] 4 tests from InNvt/MultiSimTest (164 ms total) 79: 79: [----------] 2 tests from InNvt/MultiSimTerminationTest 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +79: Setting the LD random seed to 1935993437 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimT -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Setting gen_seed to -1073759243 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: Setting the LD random seed to -946372802 -79: Setting the LD random seed to -167838727 -79: Setting the LD random seed to -170016837 +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Generated 3 of the 3 1-4 parameter combinations -79: Setting the LD random seed to 2146958031 +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -84519177 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -296964,22 +297046,31 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting gen_seed to -10650693 79: -79: Setting gen_seed to -10093441 +79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Setting gen_seed to -18891015 +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to 2008021934 +79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: Setting gen_seed to 1463500783 +79: +79: Velocities were taken from a Maxwell distribution at 288 K +79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -296990,31 +297081,45 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Setting gen_seed to 2080325502 +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: There were 2 NOTEs 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: This run will generate roughly 0 Mb of data +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -297023,36 +297128,33 @@ 79: 79: 79: There were 2 NOTEs -79: Generated 3 of the 3 non-bonded parameter combinations -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: Setting the LD random seed to 377484271 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Generated 3 of the 3 1-4 parameter combinations +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which Generating 1-4 interactions: fudge = 0.5 -79: -79: might produce artifacts. +79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1226835737 +79: Setting gen_seed to -67109137 79: -79: Velocities were taken from a Maxwell distribution at 288 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Velocities were taken from a Maxwell distribution at 268 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297062,15 +297164,7 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 2 NOTEs 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: @@ -297088,16 +297182,15 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 15: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: NOTE: 17 % of the run time was spent in pair search, +79: NOTE: 13 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -297109,14 +297202,17 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 15 steps, 0.0 ps (continuing from step 13, 0.0 ps). +79: 100 steps, 0.1 ps. 79: -79: Note: The initial step is not consistent across multi simulations, -79: but we are proceeding anyway! -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Step 16: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: NOTE: 14 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -297132,12 +297228,11 @@ 79: 79: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: NOTE: 13 % of the run time was spent in pair search, +79: NOTE: 17 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: @@ -297151,95 +297246,94 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 16 steps, 0.0 ps (continuing from step 14, 0.0 ps). -79: -79: Note: The initial step is not consistent across multi simulations, -79: but we are proceeding anyway! -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: 100 steps, 0.1 ps. 79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Step 16: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: NOTE: 14 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 psOverriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: NOTE: 13 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: 79: 79: 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread 79: +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 16 steps, 0.0 ps (continuing from step 14, 0.0 ps). +79: Using 1 MPI process +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Note: The initial step is not consistent across multi simulations, -79: but we are proceeding anyway! -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: Using 1 MPI process 79: -79: This is simulation 0 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Using 1 OpenMP thread Using 1 OpenMP thread 79: +79: Using 1 OpenMP thread 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. +79: Using 1 OpenMP thread 79: -79: Step 14: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: NOTE: 17 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 17 steps, 0.0 ps (continuing from step 15, 0.0 ps). +79: starting mdrun 'spc2' +79: 16 steps, 0.0 ps (continuing from step 14, 0.0 ps). +79: starting mdrun 'spc2' +79: 19 steps, 0.0 ps (continuing from step 17, 0.0 ps). +79: 19 steps, 0.0 ps (continuing from step 17, 0.0 ps). +79: starting mdrun 'spc2' +79: 18 steps, 0.0 ps (continuing from step 16, 0.0 ps). +79: 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! 79: +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: 79: Writing final coordinates. 79: 79: Writing final coordinates. @@ -297247,55 +297341,41 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (13 ms) -79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -2030043905 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTGenerating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: +79: +79: There were 2 NOTEs 79: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -612414017 -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -1140870617 +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (21 ms) +79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 +79: Setting the LD random seed to 2046679546 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: -79: Setting gen_seed to 2126412535 -79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Setting gen_seed to 1610283631 79: -79: This run will generate roughly 0 Mb of data +79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297306,15 +297386,19 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting the LD random seed to 2128600023 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: There were 2 NOTEs +79: Setting gen_seed to -88679699 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -297323,72 +297407,82 @@ 79: 79: 79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: rminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: -79: This is simulation 1 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -79: -79: -79: +79: Using 1 OpenMP thread per MPI process 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: +79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: +79: Dynamic load balancing report: +79: DLB was off during the run due to low measured imbalance. +79: Average load imbalance: 5.6%. +79: The balanceable part of the MD step is 7%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.4%. +79: +79: +79: NOTE: 26 % of the run time was spent in domain decomposition, +79: 8 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: +79: NOTE: 23 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: This is simulation 1 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process +79: +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: 100 steps, 0.1 ps. 79: -79: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: -79: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 7.5%. -79: The +79: Average load imbalance: 5.0%. +79: The balanceable part of the MD step is 7%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.3%. 79: -79: Dynamic load balancing report: -79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 15.1%. -79: The balanceable part of the MD step is 5%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.8%. -79: -79: balanceable part of the MD step is 5%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to lo -79: NOTE: 31 % of the run time was spent in domain decomposition, -79: 6 % of the run time was spent in pair search, +79: +79: NOTE: 25 % of the run time was spent in domain decomposition, +79: 8 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: -79: NOTE: 22 % of the run time was spent communicating energies, +79: NOTE: 24 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: ad imbalance: 0.4%. 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: NOTE: 26 % of the run time was spent in domain decomposition, -79: 7 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: NOTE: 23 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: rminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 psOverriding nsteps with value passed on the command line: 2 steps, 0.002 ps @@ -297399,11 +297493,11 @@ 79: 79: 79: -79: This is simulation 0 out of 2 running as a composite GROMACS +79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: This is simulation 1 out of 2 running as a composite GROMACS +79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes @@ -297423,25 +297517,25 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: starting mdrun 'spc2' -79: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). -79: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). +79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: -79: NOTE: 38 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options 79: -79: NOTE: 29 % of the run time was spent communicating energies, +79: NOTE: 36 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: NOTE: 32 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (10 ms) -79: [----------] 2 tests from InNvt/MultiSimTerminationTest (24 ms total) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (13 ms) +79: [----------] 2 tests from InNvt/MultiSimTerminationTest (35 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 6 tests from 2 test suites ran. (209 ms total) +79: [==========] 6 tests from 2 test suites ran. (241 ms total) 79: [ PASSED ] 6 tests. -79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.40 sec +79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.46 sec test 80 Start 80: MdrunMultiSimReplexTests @@ -297458,96 +297552,66 @@ 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 1803222259 -80: -80: Generated 3 of the 3 non-bonded parameter combinations 80: Generating 1-4 interactions: fudge = 0.5 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to -1353220700 -80: -80: Velocities were taken from a Maxwell distribution at 278 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -679551235 -80: Setting the LD random seed to -671094921 -80: Setting the LD random seed to -35390605 -80: -80: There were 2 NOTEs -80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: +80: Generating 1-4 interactions: fudge = 0.5 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: +80: Generating 1-4 interactions: fudge = 0.5 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to 2135930814 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations +80: Setting the LD random seed to -893912201 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: 80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Setting the LD random seed to -7914523 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Setting gen_seed to -36700293 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Setting the LD random seed to 1195294590 80: -80: Setting gen_seed to -17466691 +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Velocities were taken from a Maxwell distribution at 288 K -80: Setting gen_seed to 2062249983 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -297555,7 +297619,9 @@ 80: 80: There were 2 NOTEs 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: There were 2 NOTEs +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -297563,24 +297629,75 @@ 80: 80: There were 2 NOTEs 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: This is simulation 2 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Using 1 MPI process +80: Using 1 OpenMP thread 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process +80: Using 1 OpenMP thread +80: +80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: +80: This is simulation 3 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: +80: Using 1 MPI process +80: Using 1 OpenMP thread +80: +80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: +80: This is simulation 0 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process +80: Using 1 OpenMP thread +80: +80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: +80: Setting gen_seed to -954497 +80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -297589,7 +297706,12 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: This run will generate roughly 0 Mb of data +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Setting gen_seed to -72900913 +80: +80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -297600,70 +297722,42 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentConReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: trolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Setting gen_seed to -1174421522 80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 1 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: This is simulation 3 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Velocities were taken from a Maxwell distribution at 268 K 80: -80: Using 1 MPI process -80: This is simulation 0 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Using 1 MPI process -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Using 1 OpenMP thread Using 1 OpenMP thread +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Using 1 OpenMP thread +80: This run will generate roughly 0 Mb of data 80: +80: Setting gen_seed to 1809153263 80: +80: Velocities were taken from a Maxwell distribution at 288 K 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: This run will generate roughly 0 Mb of data 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. +80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: @@ -297672,33 +297766,56 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (12 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (75 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentCo -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have @@ -297711,66 +297828,47 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: ntrolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: Setting the LD random seed to 1593753049 -80: Setting the LD random seed to 2143017471 -80: Setting the LD random seed to -101451818 -80: Setting the LD random seed to 2146949099 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Setting the LD random seed to -539251735 +80: Setting the LD random seed to -587796481 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -68452873 -80: -80: Velocities were taken from a Maxwell distribution at 268 K -80: -80: Setting gen_seed to -12601379 -80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: -80: Setting gen_seed to 2147472797 +80: Setting gen_seed to 2147450217 80: 80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Generated 3 of the 3 non-bonded parameter combinations -80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -297779,13 +297877,17 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: This run will generate roughly 0 Mb of data +80: Setting gen_seed to -1198522641 +80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -297794,46 +297896,33 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -676409409 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: There were 2 NOTEs +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: There was 1 WARNING +80: Setting gen_seed to -571059281 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Velocities were taken from a Maxwell distribution at 278 K 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: There were 2 NOTEs +80: Setting the LD random seed to -1192233697 80: -80: There was 1 WARNING -80: Generating 1-4 interactions: fudge = 0.5 +80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -708903489 +80: Setting gen_seed to -68191513 80: -80: Velocities were taken from a Maxwell distribution at 278 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Velocities were taken from a Maxwell distribution at 268 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -297843,20 +297932,25 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data +80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: -80: This run will generate roughly 0 Mb of data -80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentConReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentConReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: trolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: @@ -297868,11 +297962,11 @@ 80: 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -297911,9 +298005,9 @@ 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' -80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' +80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. @@ -297926,22 +298020,15 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (14 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (43 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentCo -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: Setting the LD random seed to -536887433 -80: ntrolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 1022355439 +80: Setting the LD random seed to 1859909084 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations @@ -297950,24 +298037,26 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -33553 -80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Setting gen_seed to 2139095035 80: 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Generated 3 of the 3 non-bonded parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: There were 2 NOTEs +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: -80: This run will generate roughly 0 Mb of data +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -297976,14 +298065,8 @@ 80: 80: 80: There were 2 NOTEs -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to -159435683 -80: +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Velocities were taken from a Maxwell distribution at 278 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -297993,85 +298076,107 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -911284226 80: +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: This run will generate roughly 0 Mb of data +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: There were 2 NOTEs -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentConReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: trolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Setting gen_seed to -1837650945 +80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 1 out of 2 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: 80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes -80: -80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: -80: Using 1 OpenMP thread per MPI process -80: -80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: -80: Writing final coordinates. -80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.3%. -80: The balanceable part of the MD step is 7%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to lo +80: Average load imbalance: 0.6%. +80: The balanceable part of the MD step is 12%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: -80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.4%. -80: The ad imbalance: 0.0%. -80: -80: balanceable part of the MD step is 7%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: NOTE: 14 % of the run time was spent in domain decomposition, 80: 4 % of the run time was spent in pair search, 80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 25 % of the run time was spent communicating energies, +80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: NOTE: 21 % of the run time was spent in domain decomposition, -80: 3 % of the run time was spent in pair search, +80: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: The Berendsen barostat does not generate any strictly correct ensemble, +80: and should not be used for new production simulations (in our opinion). +80: We recommend using the C-rescale barostat instead. +80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: This is simulation 1 out of 2 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 2 MPI processes +80: Using 1 OpenMP thread per MPI process +80: +80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: +80: Writing final coordinates. +80: +80: +80: Dynamic load balancing report: +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 0.0%. +80: The balanceable part of the MD step is 12%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.0%. +80: +80: +80: NOTE: 14 % of the run time was spent in domain decomposition, +80: 4 % of the run time was spent in pair search, 80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: NOTE: 29 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (12 ms) -80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentCo 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using @@ -298083,60 +298188,49 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: ntrolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. 80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, -80: and should not be used for new production simulations (in our opinion). -80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -1073774668 -80: Setting the LD random seed to -42124 80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (17 ms) +80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 +80: Setting the LD random seed to -629704234 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 -80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' -80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Setting gen_seed to 1941921211 +80: Setting gen_seed to -807538282 80: 80: Velocities were taken from a Maxwell distribution at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: Setting the LD random seed to -77333593 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: 80: This run will generate roughly 0 Mb of data 80: -80: There were 2 NOTEs +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: There was 1 WARNING +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Setting gen_seed to 2012544375 +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Setting gen_seed to 132971391 80: 80: Velocities were taken from a Maxwell distribution at 278 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -298149,12 +298243,12 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: -80: 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs @@ -298166,12 +298260,12 @@ 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 0 out of 2 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: 80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes +80: This is simulation 0 out of 2 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process @@ -298189,9 +298283,9 @@ 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. +80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: @@ -298200,101 +298294,88 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.0%. -80: The balanceable part of the MD step is 7%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. +80: Average load imbalance: 0.8%. +80: The 80: +80: Dynamic load balancing report: +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 8%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: balanceable part of the MD step is 8%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: -80: NOTE: 14 % of the run time was spent in domain decomposition, -80: 4 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 25 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: +80: NOTE: 18 % of the run time was spent in domain decomposition, +80: 3 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 44.4%. -80: The balanceable part of the MD step is 13%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 5.8%. -80: -80: NOTE: 5.8 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -80: You can also consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. +80: NOTE: 29 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: -80: NOTE: 19 % of the run time was spent in domain decomposition, -80: 3 % of the run time was spent in pair search, +80: NOTE: 13 % of the run time was spent in domain decomposition, +80: 4 % of the run time was spent in pair search, 80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 27 % of the run time was spent communicating energies, +80: NOTE: 25 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (11 ms) -80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (59 ms total) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (20 ms) +80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (168 ms total) 80: 80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +80: Setting the LD random seed to -539250279 +80: Setting the LD random seed to 2100058572 +80: Setting the LD random seed to -342395137 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaEx -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: There were 2 NOTEs +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Setting gen_seed to -537203090 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Velocities were taken from a Maxwell distribution at 268 K 80: +80: Setting gen_seed to -67176609 80: +80: Velocities were taken from a Maxwell distribution at 288 K +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: There were 2 NOTEs +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: There were 2 NOTEs -80: Setting the LD random seed to -1107527770 +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: +80: This run will generate roughly 0 Mb of data 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 503300011 +80: Setting gen_seed to 501743084 80: 80: Velocities were taken from a Maxwell distribution at 278 K 80: @@ -298307,59 +298388,73 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -16770 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Setting gen_seed to -168067073 80: -80: Velocities were taken from a Maxwell distribution at 288 K +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Generating 1-4 interactions: fudge = 0.5 +80: Generating 1-4 interactions: fudge = 0.5 +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -50340354 +80: There were 2 NOTEs 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -70320265 +80: There were 2 NOTEs +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: There were 2 NOTEs 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -170000390 +80: Setting the LD random seed to -1075843257 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -2146913 +80: Setting gen_seed to -1099956225 80: 80: Velocities were taken from a Maxwell distribution at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -298369,24 +298464,17 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: changeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 2 NOTEs -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExcReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExcReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: hangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -298413,12 +298501,13 @@ 80: Using 1 MPI process 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread Using 1 OpenMP thread -80: 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: +80: Using 1 OpenMP thread Using 1 OpenMP thread +80: +80: 80: 80: 80: @@ -298432,7 +298521,6 @@ 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: -80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -298450,7 +298538,7 @@ 80: 100 steps, 0.1 ps. 80: 100 steps, 0.1 ps. 80: -80: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: @@ -298465,28 +298553,23 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExcReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: hangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExcReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +80: hangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 psOverriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +80: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 80: 80: +80: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 80: -80: This is simulation 3 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: 80: -80: Using 1 MPI process 80: 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: @@ -298500,14 +298583,19 @@ 80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: -80: Using 1 OpenMP thread +80: Using 1 MPI process +80: +80: This is simulation 3 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process +80: Using 1 OpenMP thread Using 1 OpenMP thread +80: 80: Using 1 OpenMP thread 80: -80: Using 1 OpenMP thread Using 1 OpenMP thread 80: 80: +80: Using 1 OpenMP thread 80: 80: 80: @@ -298545,13 +298633,13 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (43 ms) -80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (43 ms total) +80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (57 ms) +80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (58 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 5 tests from 2 test suites ran. (128 ms total) +80: [==========] 5 tests from 2 test suites ran. (250 ms total) 80: [ PASSED ] 5 tests. -80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.31 sec +80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.44 sec test 81 Start 81: MdrunMultiSimReplexEquivalenceTests @@ -298563,25 +298651,25 @@ 81: [----------] 8 tests from LF/ReplicaExchangeTest 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: ngeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -298592,24 +298680,16 @@ 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -298618,23 +298698,23 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -298643,40 +298723,52 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: 81: This run will generate roughly 0 Mb of data 81: +81: There were 2 NOTEs +81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 268 K 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There were 2 NOTEs 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: There were 2 NOTEs +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -298685,79 +298777,75 @@ 81: 81: There were 2 NOTEs 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: geTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: This is simulation 2 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread Using 1 OpenMP thread +81: 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: -81: Using 1 MPI process -81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 2 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread 81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: @@ -298775,9 +298863,10 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (377 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (428 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using @@ -298805,8 +298894,7 @@ 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: ngeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -298834,19 +298922,19 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -298855,32 +298943,21 @@ 81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: There were 2 NOTEs 81: -81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: This run will generate roughly 0 Mb of data 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -298892,15 +298969,26 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: There were 2 NOTEs 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: There was 1 WARNING +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -298911,7 +298999,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -298949,8 +299037,8 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: geTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -298961,66 +299049,66 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread Using 1 OpenMP thread -81: 81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread +81: Using 1 OpenMP thread Using 1 OpenMP thread 81: 81: 81: +81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. -81: -81: Writing final coordinates. -81: -81: Writing final coordinates. -81: -81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -299029,10 +299117,9 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (310 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (397 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using @@ -299044,17 +299131,18 @@ 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using @@ -299071,17 +299159,17 @@ 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 -81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations @@ -299089,12 +299177,6 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 288 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: @@ -299104,15 +299186,6 @@ 81: 81: 81: There were 3 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -299124,6 +299197,13 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 268 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -299132,6 +299212,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data 81: 81: Generated 330891 of the 330891 1-4 parameter combinations @@ -299147,13 +299235,13 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: @@ -299163,7 +299251,7 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -299174,18 +299262,18 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: -81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: geTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: @@ -299195,93 +299283,90 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread Using 1 OpenMP thread -81: 81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread -81: -81: -81: -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: Using 1 OpenMP thread 81: -81: Writing final coordinates. 81: -81: Writing final coordinates. +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. -81: -81: NOTE: 11 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (280 ms) -81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s -81: Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (423 ms) +81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExcha +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299289,18 +299374,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299313,20 +299398,20 @@ 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: -81: ngeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -299345,11 +299430,11 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: @@ -299357,20 +299442,18 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Velocities were taken from a Maxwell distribution at 268 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Velocities were taken from a Maxwell distribution at 278 K 81: -81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: There were 3 NOTEs 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -299380,18 +299463,24 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -299401,13 +299490,20 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: This run will generate roughly 0 Mb of data +81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -299417,28 +299513,17 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: +81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -299449,20 +299534,20 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: geTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: @@ -299472,13 +299557,13 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process @@ -299497,44 +299582,41 @@ 81: 81: 81: -81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. -81: -81: Writing final coordinates. -81: -81: Writing final coordinates. -81: -81: Writing final coordinates. -81: -81: NOTE: 12 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -299543,7 +299625,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (255 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (380 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -299578,14 +299660,14 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You are using a plain Coulomb cut-off, which might produc +81: e artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs +81: This run will generate roughly 0 Mb of data 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -299594,6 +299676,14 @@ 81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -299602,25 +299692,17 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: geTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: +81: This is simulation 1 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: @@ -299651,34 +299733,47 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.2%. -81: The +81: Average load imbalance: 1.3%. +81: The balanceable part of the MD step is 39%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. +81: +81: 81: 81: Dynamic load balancing report: -81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 8.4%. -81: The balanceable part of the MD step is 43%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 3.6%. -81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 44%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. +81: 81: -81: balanceable part of the MD step is 7%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: +81: NOTE: 12 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options +81: NOTE: 16 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (241 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (371 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExcha +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299691,7 +299786,7 @@ 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299707,7 +299802,7 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -299718,7 +299813,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -299734,45 +299829,45 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: ngeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchaSet rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: +81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: geTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: +81: This is simulation 1 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process +81: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process +81: 81: -81: Using 1 OpenMP thread per MPI process 81: 81: 81: @@ -299785,42 +299880,49 @@ 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: -81: Writing final coordinates. -81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 36%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 46%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: -81: NOTE: 14 % of the run time was spent in domain decomposition, +81: NOTE: 13 % of the run time was spent in domain decomposition, 81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 5 % of the run time was spent communicating energies, +81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.1%. -81: The balanceable part of the MD step is 35%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: Average load imbalance: 1.6%. +81: The balanceable part of the MD step is 48%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: 81: +81: NOTE: 12 % of the run time was spent in domain decomposition, +81: 4 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file -81: Reading energy frame 0 time 0.000 [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (250 ms) -81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s -81: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (354 ms) +81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have @@ -299853,10 +299955,6 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 278 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -299877,16 +299975,12 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299896,92 +299990,100 @@ 81: 81: There were 3 NOTEs 81: -81: This run will generate roughly 0 Mb of data -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process -81: -81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE: 13 % of the run time was spent in domain decomposition, -81: 4 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) +81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: geTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: NOTE: 6 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process +81: +81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process +81: +81: 81: 81: +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: +81: Writing final coordinates. +81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 46%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 2.3%. +81: The balanceable part of the MD step is 42%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to l +81: +81: Dynamic load balancing report: +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 45%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: +81: oad imbalance: 1.0%. 81: -81: NOTE: 13 % of the run time was spent in domain decomposition, +81: +81: NOTE: 15 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, +81: you migh +81: NOTE: 12 % of the run time was spent in domain decomposition, 81: 4 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: 81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options +81: t want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (230 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (286 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299989,18 +300091,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300027,14 +300129,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING @@ -300065,22 +300167,22 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: geTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -81: +81: Using 1 OpenMP thread per MPI process +81: Using 1 OpenMP thread per MPI process 81: 81: 81: @@ -300100,54 +300202,48 @@ 81: 81: Writing final coordinates. 81: -81: Writing final coordinates. -81: -81: -81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.2%. -81: The 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.3%. -81: The balanceable part of the MD step is 39%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. +81: Average load imbalance: 1.4%. +81: The balanceable part of the MD step is 28%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: -81: balanceable part of the MD step is 42%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: -81: NOTE: 13 % of the run time was spent in domain decomposition, +81: NOTE: 19 % of the run time was spent in domain decomposition, 81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 6 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options +81: Writing final coordinates. 81: 81: -81: NOTE: 16 % of the run time was spent in domain decomposition, +81: Dynamic load balancing report: +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 0.2%. +81: The balanceable part of the MD step is 31%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.1%. +81: +81: +81: NOTE: 14 % of the run time was spent in domain decomposition, 81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) -81: -81: NOTE: 6 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (261 ms) -81: [----------] 8 tests from LF/ReplicaExchangeTest (2212 ms total) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (295 ms) +81: [----------] 8 tests from LF/ReplicaExchangeTest (2963 ms total) 81: 81: [----------] 2 tests from VV/ReplicaExchangeTest 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: ngeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300170,14 +300266,20 @@ 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations +81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Velocities were taken from a Maxwell distribution at 268 K +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300188,21 +300290,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: There were 2 NOTEs -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: This run will generate roughly 0 Mb of data 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: There were 2 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300213,7 +300309,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300227,13 +300323,7 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300244,15 +300334,21 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300261,20 +300357,20 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExcha 81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: ngeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: +81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: geTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: @@ -300290,58 +300386,58 @@ 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread Using 1 OpenMP thread -81: -81: Using 1 OpenMP thread -81: 81: Using 1 OpenMP thread 81: 81: -81: -81: -81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: Using 1 OpenMP thread 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: Using 1 OpenMP thread +81: +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. +81: Using 1 OpenMP thread 81: -81: Writing final coordinates. 81: -81: Writing final coordinates. +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -300352,16 +300448,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (266 ms) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (329 ms) 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: ngeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300380,22 +300476,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' @@ -300411,41 +300507,39 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: +81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: geTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 1 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes +81: +81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process +81: 81: Using 1 OpenMP thread per MPI process 81: 81: +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 1 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process -81: -81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. @@ -300455,48 +300549,50 @@ 81: 81: Writing final coordinates. 81: -81: Writing final coordinates. -81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.7%. -81: The balanceable part of the MD step is 30%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 1.8%. +81: The balanceable part of the MD step is 32%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: -81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.1%. -81: The -81: balanceable part of the MD step is 29%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to l -81: NOTE: 11 % of the run time was spent in domain decomposition, +81: NOTE: 12 % of the run time was spent in domain decomposition, 81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 9 % of the run time was spent communicating energies, +81: NOTE: 8 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options -81: oad imbalance: 0.3%. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: +81: +81: Dynamic load balancing report: +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 1.9%. +81: The balanceable part of the MD step is 32%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: -81: NOTE: 11 % of the run time was spent in domain decomposition, +81: NOTE: 12 % of the run time was spent in domain decomposition, 81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 10 % of the run time was spent communicating energies, +81: NOTE: 8 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (282 ms) -81: [----------] 2 tests from VV/ReplicaExchangeTest (555 ms total) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (300 ms) +81: [----------] 2 tests from VV/ReplicaExchangeTest (631 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 10 tests from 2 test suites ran. (2793 ms total) +81: [==========] 10 tests from 2 test suites ran. (3652 ms total) 81: [ PASSED ] 10 tests. -81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 2.99 sec +81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 3.88 sec test 82 Start 82: MdrunMpi1RankPmeTests @@ -300506,7 +300602,7 @@ 82: [==========] Running 19 tests from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 19 tests from ReproducesEnergies/PmeTest -82: Setting the LD random seed to -1535127555 +82: Setting the LD random seed to -202114723 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -300518,15 +300614,24 @@ 82: Number of degrees of freedom in T-Coupling group rest is 12.00 82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 82: -82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -82: -82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K -82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: NVE simulation: will use the initial temperature of 1046.791 K for 82: determining the Verlet buffer size 82: 82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: The optimal PME mesh load for parallel simulations is below 0.5 +82: and for highly parallel simulations between 0.25 and 0.33, +82: for higher performance, increase the cut-off and the PME grid spacing. +82: +82: +82: +82: There were 2 NOTEs +82: +82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +82: +82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K +82: 82: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -300539,20 +300644,32 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: For a correct single-point energy evaluation with nsteps = 0, use +82: continuation = yes to avoid constraining the input coordinates. +82: +82: Number of degrees of freedom in T-Coupling group rest is 13.00 +82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: NVE simulation: will use the initial temperature of 966.268 K for +82: determining the Verlet buffer size +82: +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: The optimal PME mesh load for parallel simulations is below 0.5 82: and for highly parallel simulations between 0.25 and 0.33, 82: for higher performance, increase the cut-off and the PME grid spacing. 82: 82: 82: -82: There were 2 NOTEs -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: For a correct single-point energy evaluation with nsteps = 0, use -82: continuation = yes to avoid constraining the input coordinates. +82: There were 3 NOTEs +82: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +82: Can not increase nstlist because an NVE ensemble is used +82: Using 1 MPI process +82: Using 2 OpenMP threads 82: -82: Setting the LD random seed to -4214806 +82: Setting the LD random seed to -75628561 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -300563,13 +300680,6 @@ 82: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc-and-methanol.gro' 82: 82: Searching the wall atom type(s) -82: Number of degrees of freedom in T-Coupling group rest is 13.00 -82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: NVE simulation: will use the initial temperature of 966.268 K for -82: determining the Verlet buffer size -82: 82: 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: @@ -300586,21 +300696,7 @@ 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: The optimal PME mesh load for parallel simulations is below 0.5 -82: and for highly parallel simulations between 0.25 and 0.33, -82: for higher performance, increase the cut-off and the PME grid spacing. -82: -82: -82: -82: There were 3 NOTEs 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu -82: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -82: Can not increase nstlist because an NVE ensemble is used -82: Using 1 MPI process -82: Using 2 OpenMP threads -82: 82: 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. @@ -300612,11 +300708,13 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 199.0 +82: Time: 0.036 0.018 199.6 82: (ns/day) (hour/ns) -82: Performance: 241.331 0.099 +82: Performance: 99.646 0.241 82: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9690 ms) +82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto +82: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process 82: Using 2 OpenMP threads @@ -300628,17 +300726,15 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'spc-and-methanol' 82: 20 steps, 0.0 ps. -82: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9726 ms) -82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.013 0.007 198.9 +82: Time: 0.021 0.011 199.3 82: (ns/day) (hour/ns) -82: Performance: 272.404 0.088 +82: Performance: 171.512 0.140 82: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (11 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (15 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -300677,16 +300773,12 @@ 82: starting mdrun 'spc-and-methanol' 82: 0 steps, 0.0 ps. 82: -82: NOTE: 70 % of the run time was spent in domain decomposition, -82: 16 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.7 +82: Time: 0.003 0.001 191.3 82: (ns/day) (hour/ns) -82: Performance: 9.801 2.449 +82: Performance: 62.159 0.386 82: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29884 ms) +82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29814 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -300785,9 +300877,9 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.022 0.011 199.3 82: (ns/day) (hour/ns) -82: Performance: 166.059 0.145 +82: Performance: 166.528 0.144 82: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (15 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (18 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -300804,10 +300896,10 @@ 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -82: [----------] 19 tests from ReproducesEnergies/PmeTest (39638 ms total) +82: [----------] 19 tests from ReproducesEnergies/PmeTest (39540 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 19 tests from 1 test suite ran. (39653 ms total) +82: [==========] 19 tests from 1 test suite ran. (39559 ms total) 82: [ PASSED ] 4 tests. 82: [ SKIPPED ] 15 tests, listed below: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -300825,7 +300917,7 @@ 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 39.82 sec +82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 39.74 sec test 83 Start 83: MdrunMpi2RankPmeTests @@ -300835,7 +300927,8 @@ 83: [==========] Running 19 tests from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 19 tests from ReproducesEnergies/PmeTest -83: Setting the LD random seed to -269519987 +83: Number of degrees of freedom in T-Coupling group rest is 12.00 +83: Setting the LD random seed to 1534833611 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -300844,16 +300937,15 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/spc-and-methanol.gro' -83: Number of degrees of freedom in T-Coupling group rest is 12.00 83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 83: +83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: NVE simulation: will use the initial temperature of 1046.791 K for 83: determining the Verlet buffer size 83: 83: -83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -83: 83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 83: 83: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -300866,7 +300958,6 @@ 83: 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: -83: This run will generate roughly 0 Mb of data 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 @@ -300874,6 +300965,7 @@ 83: for higher performance, increase the cut-off and the PME grid spacing. 83: 83: +83: This run will generate roughly 0 Mb of data 83: 83: There were 2 NOTEs 83: @@ -300881,7 +300973,7 @@ 83: For a correct single-point energy evaluation with nsteps = 0, use 83: continuation = yes to avoid constraining the input coordinates. 83: -83: Setting the LD random seed to 1400880815 +83: Setting the LD random seed to -35865 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -300895,13 +300987,13 @@ 83: Number of degrees of freedom in T-Coupling group rest is 13.00 83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 83: +83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: NVE simulation: will use the initial temperature of 966.268 K for 83: determining the Verlet buffer size 83: 83: -83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -83: 83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 83: 83: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -300910,6 +301002,10 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: Calculating fourier grid dimensions for X Y Z +83: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 +83: +83: Estimate for the relative computational load of the PME mesh part: 1.00 +83: 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 @@ -300917,13 +301013,9 @@ 83: for higher performance, increase the cut-off and the PME grid spacing. 83: 83: +83: This run will generate roughly 0 Mb of data 83: 83: There were 3 NOTEs -83: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 -83: -83: Estimate for the relative computational load of the PME mesh part: 1.00 -83: -83: This run will generate roughly 0 Mb of data 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 83: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -300943,20 +301035,17 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 6.1%. -83: The balanceable part of the MD step is 10%, load imbalance is computed from this. +83: Average load imbalance: 2.3%. +83: The balanceable part of the MD step is 28%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: -83: NOTE: 11 % of the run time was spent communicating energies, -83: you might want to increase some nst* mdp options -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.029 0.007 397.5 +83: Time: 0.349 0.087 399.7 83: (ns/day) (hour/ns) -83: Performance: 249.202 0.096 +83: Performance: 20.791 1.154 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9700 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9843 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 83: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -300975,21 +301064,32 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 6.5%. -83: The balanceable part of the MD step is 9%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. -83: +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 40.6%. +83: The balanceable part of the MD step is 22%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 8.9%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: +83: NOTE: 8.9 % of the available CPU time was lost due to load imbalance +83: in the domain decomposition. +83: You can consider manually changing the decomposition (option -dd); +83: e.g. by using fewer domains along the box dimension in which there is +83: considerable inhomogeneity in the simulated system. 83: -83: NOTE: 13 % of the run time was spent communicating energies, +83: NOTE: 9 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.033 0.008 397.5 +83: Time: 0.910 0.228 399.8 83: (ns/day) (hour/ns) -83: Performance: 220.696 0.109 +83: Performance: 7.971 3.011 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (13 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +83: Can not increase nstlist because an NVE ensemble is used +83: Using 2 MPI processes +83: Using 2 OpenMP threads per MPI process +83: +83: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (245 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -300997,11 +301097,6 @@ 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu -83: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -83: Can not increase nstlist because an NVE ensemble is used -83: Using 2 MPI processes -83: Using 2 OpenMP threads per MPI process -83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. @@ -301010,19 +301105,12 @@ 83: starting mdrun 'spc-and-methanol' 83: 0 steps, 0.0 ps. 83: -83: NOTE: 29 % of the run time was spent in domain decomposition, -83: 9 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) -83: -83: NOTE: 6 % of the run time was spent communicating energies, -83: you might want to increase some nst* mdp options -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.085 0.022 394.9 +83: Time: 0.004 0.001 369.1 83: (ns/day) (hour/ns) -83: Performance: 3.992 6.012 +83: Performance: 80.095 0.300 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (30043 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (30196 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -301044,16 +301132,16 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.226 0.057 398.9 +83: Time: 0.372 0.093 399.4 83: (ns/day) (hour/ns) -83: Performance: 31.980 0.750 +83: Performance: 19.472 1.233 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process 83: -83: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5394 ms) +83: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5179 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -301065,16 +301153,12 @@ 83: 83: Writing final coordinates. 83: -83: NOTE: 14 % of the run time was spent in domain decomposition, -83: 5 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.093 0.023 397.2 +83: Time: 0.351 0.088 399.3 83: (ns/day) (hour/ns) -83: Performance: 77.607 0.309 +83: Performance: 20.635 1.163 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (28 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (98 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -301082,7 +301166,7 @@ 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_auto (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu -83: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +83: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process @@ -301096,11 +301180,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.002 328.1 +83: Time: 0.013 0.004 356.3 83: (ns/day) (hour/ns) -83: Performance: 46.718 0.514 +83: Performance: 23.780 1.009 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (18923 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (18871 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -301124,25 +301208,25 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 5.7%. -83: The balanceable part of the MD step is 30%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.7%. +83: Average load imbalance: 3.8%. +83: The balanceable part of the MD step is 7%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.3%. 83: 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.758 0.189 399.9 +83: Time: 0.039 0.010 398.1 83: (ns/day) (hour/ns) -83: Performance: 9.577 2.506 +83: Performance: 185.616 0.129 83: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (205 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (15 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -83: [----------] 19 tests from ReproducesEnergies/PmeTest (64309 ms total) +83: [----------] 19 tests from ReproducesEnergies/PmeTest (64451 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 19 tests from 1 test suite ran. (64326 ms total) +83: [==========] 19 tests from 1 test suite ran. (64475 ms total) 83: [ PASSED ] 7 tests. 83: [ SKIPPED ] 12 tests, listed below: 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -301157,7 +301241,7 @@ 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 64.50 sec +83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 64.66 sec test 84 Start 84: MdrunCoordinationBasicTests1Rank @@ -301183,8 +301267,6 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -301192,6 +301274,8 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -301214,9 +301298,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 98.3 +84: Time: 0.004 0.004 98.4 84: (ns/day) (hour/ns) -84: Performance: 891.161 0.027 +84: Performance: 409.614 0.059 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301263,9 +301347,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 1956.987 0.012 +84: Performance: 1313.000 0.018 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -301291,10 +301375,10 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K f -84: or +84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301327,9 +301411,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2581.976 0.009 +84: Performance: 1613.988 0.015 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -301387,9 +301471,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2203.360 0.011 +84: Performance: 1782.064 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -301447,9 +301531,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2264.092 0.011 +84: Performance: 1794.522 0.013 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -301507,18 +301591,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2583.058 0.009 +84: Performance: 1991.786 0.012 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (34 ms) -84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (34 ms total) +84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (50 ms) +84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (50 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 1 test from 1 test suite ran. (39 ms total) +84: [==========] 1 test from 1 test suite ran. (60 ms total) 84: [ PASSED ] 1 test. -84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.20 sec +84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.22 sec test 85 Start 85: MdrunCoordinationBasicTests2Ranks @@ -301559,9 +301643,9 @@ 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: -85: This run will generate roughly 0 Mb of data -85: 85: There were 3 NOTEs +85: +85: This run will generate roughly 0 Mb of data 85: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -301580,18 +301664,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: NOTE: 38 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 195.6 +85: Time: 0.007 0.004 196.2 85: (ns/day) (hour/ns) -85: Performance: 707.707 0.034 +85: Performance: 414.464 0.058 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301622,9 +301706,9 @@ 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: -85: There were 3 NOTEs -85: 85: This run will generate roughly 0 Mb of data +85: +85: There were 3 NOTEs 85: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -301643,23 +301727,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 29%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.004 0.002 194.4 85: (ns/day) (hour/ns) -85: Performance: 1538.418 0.016 -85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Performance: 740.990 0.032 +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: ionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301674,6 +301758,11 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -301681,6 +301770,16 @@ 85: determining the Verlet buffer size 85: 85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data +85: 85: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 4. @@ -301698,48 +301797,34 @@ 85: 85: NOTE: The number of threads is not equal to the number of (logical) cpus 85: and the -pin option is set to auto: will not pin threads to cpus. -85: performance degradation. +85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: 85: Writing final coordinates. -85: This can lead to significant Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.2%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 173.9 -85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Time: 0.002 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 1672.484 0.014 +85: Performance: 1167.442 0.021 +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301755,13 +301840,23 @@ 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -85: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 +85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: 85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data +85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -301789,36 +301884,26 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 33%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, +85: NOTE: 8 % of the run time was spent in domain decomposition, +85: 13 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicAct Time: 0.002 0.001 191.1 +85: Time: 0.003 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 1482.516 0.016 -85: ionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data +85: Performance: 1001.723 0.024 +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301850,6 +301935,8 @@ 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: +85: This run will generate roughly 0 Mb of data +85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -301859,8 +301946,6 @@ 85: 85: 85: There were 4 NOTEs -85: -85: This run will generate roughly 0 Mb of data 85: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 2 MPI processes @@ -301878,27 +301963,29 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.4%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. -85: +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 24.8%. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 9.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, -85: 5 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) +85: NOTE: 9.1 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.7 +85: Time: 0.003 0.002 193.6 85: (ns/day) (hour/ns) -85: Performance: 1599.739 0.015 +85: Performance: 837.094 0.029 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301915,6 +302002,12 @@ 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +85: Number of degrees of freedom in T-Coupling group System is 33.00 +85: +85: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +85: NVE simulation: will use the initial temperature of 68.810 K for +85: determining the Verlet buffer size +85: 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: @@ -301925,12 +302018,6 @@ 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data -85: Number of degrees of freedom in T-Coupling group System is 33.00 -85: -85: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -85: NVE simulation: will use the initial temperature of 68.810 K for -85: determining the Verlet buffer size -85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). @@ -301959,33 +302046,29 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.6 +85: Time: 0.002 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 1434.531 0.017 +85: Performance: 1245.067 0.019 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (60 ms) -85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (60 ms total) +85: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (53 ms) +85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (53 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 1 test from 1 test suite ran. (69 ms total) +85: [==========] 1 test from 1 test suite ran. (63 ms total) 85: [ PASSED ] 1 test. -85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.23 sec +85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.24 sec test 86 Start 86: MdrunCoordinationCouplingTests1Rank @@ -302042,9 +302125,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.2 +86: Time: 0.002 0.003 98.2 86: (ns/day) (hour/ns) -86: Performance: 922.245 0.026 +86: Performance: 580.914 0.041 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302091,9 +302174,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2274.121 0.011 +86: Performance: 1478.779 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302113,6 +302196,11 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302123,11 +302211,6 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. @@ -302150,9 +302233,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 2632.732 0.009 +86: Performance: 1514.776 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302210,9 +302293,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 2589.573 0.009 +86: Performance: 1138.952 0.021 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -302270,9 +302353,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2458.337 0.010 +86: Performance: 1912.634 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -302330,12 +302413,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2501.256 0.010 +86: Performance: 1807.156 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (35 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (44 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -302391,9 +302474,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1940.344 0.012 +86: Performance: 1394.746 0.017 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302410,6 +302493,11 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -302417,6 +302505,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING @@ -302429,28 +302527,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2089.754 0.011 +86: Performance: 1686.448 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302490,9 +302573,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: There were 3 NOTEs 86: @@ -302510,9 +302590,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2649.718 0.009 +86: Performance: 2077.772 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302532,6 +302612,9 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -302549,11 +302632,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -302567,9 +302650,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 2447.594 0.010 +86: Performance: 1567.980 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -302601,6 +302684,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING @@ -302617,22 +302710,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2435.980 0.010 +86: Performance: 2171.517 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302687,12 +302770,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2436.944 0.010 +86: Performance: 1682.303 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (35 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (36 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -302711,13 +302794,13 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -302740,9 +302823,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1881.672 0.013 +86: Performance: 1820.506 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302773,9 +302856,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -302791,7 +302874,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2114.136 0.011 +86: Performance: 2089.045 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302840,9 +302923,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 92.6 86: (ns/day) (hour/ns) -86: Performance: 2535.224 0.009 +86: Performance: 2435.017 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302863,14 +302946,12 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -302878,6 +302959,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -302892,9 +302975,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 2386.902 0.010 +86: Performance: 1593.944 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -302944,9 +303027,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.1 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 306.421 0.078 +86: Performance: 2541.499 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -302967,22 +303050,22 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -302996,12 +303079,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 2434.055 0.010 +86: Performance: 1398.546 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (34 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (29 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -303025,8 +303108,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303035,6 +303116,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303049,9 +303132,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1957.608 0.012 +86: Performance: 1987.288 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303069,6 +303152,11 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303079,11 +303167,6 @@ 86: 86: This run will generate roughly 0 Mb of data 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303098,9 +303181,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2272.443 0.011 +86: Performance: 2357.671 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303133,9 +303216,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303151,7 +303234,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2490.135 0.010 +86: Performance: 2644.032 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303185,9 +303268,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303201,9 +303284,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2498.213 0.010 +86: Performance: 2478.115 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -303253,9 +303336,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2471.157 0.010 +86: Performance: 2393.393 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -303276,7 +303359,11 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303285,13 +303372,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303305,12 +303388,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 93.1 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 2421.617 0.010 +86: Performance: 2397.118 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (34 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -303353,10 +303436,13 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 14 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1909.078 0.013 +86: Performance: 1586.147 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303399,9 +303485,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 2342.431 0.010 +86: Performance: 2227.257 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303414,8 +303500,23 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -303435,28 +303536,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.000 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2063.159 0.012 +86: Performance: 2807.928 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303510,9 +303596,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2431.174 0.010 +86: Performance: 2719.909 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -303566,9 +303652,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2621.529 0.009 +86: Performance: 2731.971 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -303582,22 +303668,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -303607,6 +303683,16 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -303622,12 +303708,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.000 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2533.139 0.009 +86: Performance: 2804.094 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (31 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -303650,9 +303736,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -303660,11 +303746,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -303681,7 +303767,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1978.989 0.012 +86: Performance: 2144.307 0.011 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303705,6 +303791,10 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303714,10 +303804,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -303734,7 +303820,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2251.679 0.011 +86: Performance: 2542.548 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303766,13 +303852,13 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -303787,9 +303873,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.000 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2718.709 0.009 +86: Performance: 2791.388 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303809,17 +303895,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -303829,7 +303910,12 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -303843,9 +303929,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2440.806 0.010 +86: Performance: 2650.858 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -303899,9 +303985,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2479.112 0.010 +86: Performance: 2602.701 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -303955,12 +304041,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 2451.490 0.010 +86: Performance: 1883.974 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (32 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -303979,8 +304065,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303990,6 +304074,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304006,7 +304092,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1910.854 0.013 +86: Performance: 2016.561 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304032,9 +304118,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304049,9 +304135,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2163.890 0.011 +86: Performance: 2389.679 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304069,6 +304155,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304077,7 +304164,6 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -304096,9 +304182,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.2 +86: Time: 0.000 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 308.045 0.078 +86: Performance: 2800.270 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304112,15 +304198,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304131,6 +304214,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -304144,9 +304230,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2501.256 0.010 +86: Performance: 2692.567 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -304167,8 +304253,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304178,6 +304262,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304194,7 +304280,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2555.203 0.009 +86: Performance: 2734.396 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -304215,8 +304301,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304226,6 +304310,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304240,12 +304326,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2517.611 0.010 +86: Performance: 2747.812 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (35 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -304264,8 +304350,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304274,6 +304358,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304289,9 +304375,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1996.951 0.012 +86: Performance: 2095.440 0.011 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304309,6 +304395,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304318,8 +304406,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304333,10 +304419,13 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 35 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 2273.282 0.011 +86: Performance: 1687.372 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304356,6 +304445,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304365,8 +304456,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304381,9 +304470,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.000 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2526.905 0.009 +86: Performance: 2904.570 0.008 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304431,7 +304520,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2498.213 0.010 +86: Performance: 2744.140 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -304479,7 +304568,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2466.210 0.010 +86: Performance: 2757.652 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -304508,9 +304597,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304525,12 +304614,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2286.783 0.010 +86: Performance: 2777.545 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (34 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -304554,6 +304643,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304563,8 +304654,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304579,9 +304668,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 1986.647 0.012 +86: Performance: 2237.775 0.011 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304604,6 +304693,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304613,8 +304704,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304631,7 +304720,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2447.594 0.010 +86: Performance: 2675.030 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304664,8 +304753,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -304675,6 +304762,8 @@ 86: 86: 86: There were 4 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304689,9 +304778,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 2739.259 0.009 +86: Performance: 1659.643 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304717,16 +304806,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -304736,6 +304815,16 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304750,9 +304839,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2638.370 0.009 +86: Performance: 2729.550 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -304811,9 +304900,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.000 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2630.484 0.009 +86: Performance: 2877.438 0.008 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -304839,11 +304928,11 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: @@ -304872,12 +304961,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.000 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2686.696 0.009 +86: Performance: 2886.876 0.008 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (29 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -304915,11 +305004,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304934,9 +305023,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2029.850 0.012 +86: Performance: 2083.393 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304973,11 +305062,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304994,7 +305083,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2285.087 0.011 +86: Performance: 2419.715 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305025,6 +305114,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING @@ -305042,22 +305141,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.2 +86: Time: 0.000 0.001 93.2 86: (ns/day) (hour/ns) -86: Performance: 2814.342 0.009 +86: Performance: 2739.259 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305079,20 +305168,12 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305102,7 +305183,15 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process 86: Using 1 OpenMP thread 86: 86: @@ -305113,9 +305202,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 314.380 0.076 +86: Performance: 2571.199 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -305174,9 +305263,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2250.856 0.011 +86: Performance: 2664.617 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -305217,23 +305306,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (34 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs 86: @@ -305254,9 +305326,11 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2640.632 0.009 +86: Performance: 2713.918 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (24 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305272,9 +305346,24 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305289,9 +305378,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1866.847 0.013 +86: Performance: 2076.371 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305339,9 +305428,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2397.118 0.010 +86: Performance: 2452.466 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305366,6 +305455,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305381,22 +305480,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 94.9 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 2811.773 0.009 +86: Performance: 2715.114 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305419,6 +305508,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305434,22 +305533,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 91.7 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2603.801 0.009 +86: Performance: 2755.185 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305465,8 +305554,23 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305482,26 +305586,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2592.842 0.009 +86: Performance: 2752.723 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305525,6 +305614,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305540,22 +305639,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2525.869 0.010 +86: Performance: 2776.293 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (26 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -305579,6 +305668,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305596,17 +305695,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2083.393 0.012 -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 2138.353 0.011 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305629,6 +305718,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305641,22 +305740,12 @@ 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1739.298 0.014 +86: Performance: 2530.018 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305681,7 +305770,17 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305696,9 +305795,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.0 +86: Time: 0.000 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2857.418 0.008 +86: Performance: 2928.039 0.008 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305717,6 +305816,12 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305727,12 +305832,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -305748,10 +305847,13 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 12 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2660.015 0.009 +86: Performance: 2440.806 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -305770,6 +305872,12 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305780,12 +305888,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -305802,22 +305904,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.5 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2692.567 0.009 +86: Performance: 2475.128 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305833,8 +305925,23 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305850,27 +305957,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2680.850 0.009 +86: Performance: 2728.341 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (27 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -305889,6 +305981,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305904,19 +306006,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 2041.284 0.012 -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 2203.360 0.011 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305934,6 +306026,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305949,22 +306051,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 2298.729 0.010 +86: Performance: 2585.226 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305981,6 +306073,14 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. @@ -305990,6 +306090,8 @@ 86: 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306004,22 +306106,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.000 0.001 93.3 86: (ns/day) (hour/ns) -86: Performance: 2814.342 0.009 +86: Performance: 2798.998 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306037,6 +306129,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -306059,20 +306161,10 @@ 86: 86: Writing final coordinates. 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2102.592 0.011 +86: Performance: 2668.079 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -306093,6 +306185,10 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -306102,6 +306198,12 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306110,25 +306212,15 @@ 86: 86: 86: NOTE: Thread affinity was not set. -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2264.092 0.011 +86: Performance: 2703.200 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -306157,8 +306249,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -306168,6 +306258,8 @@ 86: 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306182,12 +306274,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2316.013 0.010 +86: Performance: 2680.850 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (27 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (24 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -306205,8 +306297,23 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -306224,24 +306331,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 2079.876 0.012 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 2059.710 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306265,6 +306357,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -306282,22 +306384,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 93.9 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 2275.801 0.011 +86: Performance: 2336.213 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306320,6 +306412,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -306337,22 +306439,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.000 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2712.723 0.009 +86: Performance: 2836.369 0.008 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306376,6 +306468,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -306392,20 +306494,10 @@ 86: 86: Writing final coordinates. 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2112.686 0.011 +86: Performance: 2637.240 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -306430,8 +306522,18 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -306443,25 +306545,15 @@ 86: 86: 86: NOTE: Thread affinity was not set. -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2228.869 0.011 +86: Performance: 2676.192 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -306488,10 +306580,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306501,6 +306589,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306515,12 +306607,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2151.045 0.011 +86: Performance: 2661.164 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (28 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -306532,8 +306624,23 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306549,24 +306656,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 2046.029 0.012 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 2115.589 0.011 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306609,9 +306701,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 2006.708 0.012 +86: Performance: 2420.666 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306640,21 +306732,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -306671,9 +306748,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.000 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2739.259 0.009 +86: Performance: 2835.064 0.008 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306687,8 +306764,23 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306704,9 +306796,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2200.998 0.011 +86: Performance: 2641.764 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -306725,8 +306817,18 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306742,22 +306844,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2575.499 0.009 +86: Performance: 2620.414 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306775,6 +306867,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306784,8 +306878,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306800,12 +306892,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2503.289 0.010 +86: Performance: 2656.573 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (28 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -306824,6 +306916,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306838,20 +306940,10 @@ 86: 86: Writing final coordinates. 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1785.679 0.013 +86: Performance: 2079.876 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306894,9 +306986,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1896.151 0.013 +86: Performance: 2474.134 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306916,6 +307008,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306924,8 +307018,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: -86: There were 2 NOTEs 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306941,9 +307033,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2258.282 0.011 +86: Performance: 2744.140 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306964,6 +307056,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306976,22 +307078,12 @@ 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2068.702 0.012 +86: Performance: 2512.477 0.010 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -307010,9 +307102,19 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307021,25 +307123,15 @@ 86: 86: 86: NOTE: Thread affinity was not set. -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2260.768 0.011 +86: Performance: 2544.648 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -307069,23 +307161,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (30 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -307102,11 +307177,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2587.398 0.009 +86: Performance: 2600.504 0.009 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (25 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307117,6 +307194,21 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -307140,7 +307232,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.9 86: (ns/day) (hour/ns) -86: Performance: 1525.655 0.016 +86: Performance: 1734.401 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307163,7 +307255,17 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -307177,22 +307279,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1955.744 0.012 +86: Performance: 1997.598 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307223,6 +307315,16 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -307236,22 +307338,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 2064.542 0.012 +86: Performance: 2203.360 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307274,6 +307366,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -307298,20 +307400,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1965.729 0.012 +86: Performance: 2092.593 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307334,6 +307426,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -307356,22 +307458,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 2046.029 0.012 +86: Performance: 2101.157 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307385,6 +307477,18 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -307414,23 +307518,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1942.180 0.012 -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 2097.580 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307447,6 +307541,21 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -307466,30 +307575,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (26 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 98.1 +86: Time: 0.001 0.001 98.0 86: (ns/day) (hour/ns) -86: Performance: 1163.254 0.021 +86: Performance: 1647.218 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307518,6 +307610,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING @@ -307534,9 +307636,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1826.443 0.013 +86: Performance: 1861.769 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307551,21 +307653,16 @@ 86: 86: 86: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -86: le, +86: The Berendsen barostat does not generate any strictly correct ensemble, 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size +86: Generated 1 of the 1 non-bonded parameter combinations 86: +86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: There were 3 NOTEs +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: -86: There was 1 WARNING -86: The Berendsen barostat does not generate any strictly correct ensemb 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307575,21 +307672,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size 86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: There were 3 NOTEs 86: -86: This run will generate roughly 0 Mb of data +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -307603,9 +307695,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1830.242 0.013 +86: Performance: 1974.549 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307630,6 +307722,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -307653,22 +307755,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1815.677 0.013 +86: Performance: 1828.069 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307700,6 +307792,16 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -307713,22 +307815,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1894.984 0.013 +86: Performance: 1821.045 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307750,6 +307842,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -307770,24 +307872,16 @@ 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1699.474 0.014 +86: Performance: 1942.180 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (25 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307798,6 +307892,21 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -307815,30 +307924,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (28 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 98.0 +86: Time: 0.001 0.001 98.1 86: (ns/day) (hour/ns) -86: Performance: 1301.351 0.018 +86: Performance: 1629.356 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307862,7 +307954,6 @@ 86: 86: 86: There were 3 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -307873,6 +307964,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread @@ -307887,7 +307979,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1818.894 0.013 +86: Performance: 1908.486 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307900,6 +307992,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -307908,11 +308005,6 @@ 86: 86: 86: There were 3 NOTEs -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -307938,7 +308030,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1771.304 0.014 +86: Performance: 2077.772 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307957,6 +308049,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -307964,6 +308062,10 @@ 86: determining the Verlet buffer size 86: 86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -307978,22 +308080,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1826.985 0.013 +86: Performance: 1949.555 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308009,12 +308101,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308023,10 +308109,16 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size 86: -86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308040,9 +308132,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1634.543 0.015 +86: Performance: 1966.984 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -308061,6 +308153,10 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -308068,10 +308164,6 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -308092,12 +308184,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1698.069 0.014 +86: Performance: 1973.284 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (29 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -308116,6 +308208,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308131,19 +308233,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1598.493 0.015 -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 1694.333 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308159,9 +308251,19 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308176,22 +308278,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1850.028 0.013 +86: Performance: 2013.924 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: Last energy frame read 16 time 0.016 +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308208,6 +308300,16 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -308228,22 +308330,12 @@ 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1681.844 0.014 +86: Performance: 2169.223 0.011 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308297,9 +308389,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1911.447 0.013 +86: Performance: 2027.845 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -308318,6 +308410,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -308343,22 +308445,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 98.2 86: (ns/day) (hour/ns) -86: Performance: 1985.367 0.012 +86: Performance: 1196.697 0.020 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308374,6 +308466,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -308399,22 +308501,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1910.262 0.013 +86: Performance: 2040.607 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (28 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -308437,6 +308529,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs @@ -308456,19 +308558,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1624.201 0.015 -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Performance: 1660.090 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308495,16 +308587,6 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -86: -86: Using 1 MPI process -86: Using 1 OpenMP thread -86: -86: -86: NOTE: Thread affinity was not set. -86: starting mdrun 'Argon' -86: 16 steps, 0.0 ps. 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308515,13 +308597,23 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +86: +86: Using 1 MPI process +86: Using 1 OpenMP thread +86: +86: +86: NOTE: Thread affinity was not set. +86: starting mdrun 'Argon' +86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1364.170 0.018 +86: Performance: 1889.173 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308545,8 +308637,18 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -308564,22 +308666,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 2004.749 0.012 +86: Performance: 2079.876 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308601,6 +308693,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs @@ -308620,22 +308722,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1785.162 0.013 +86: Performance: 1630.218 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308686,9 +308778,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1556.492 0.015 +86: Performance: 1973.917 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -308742,12 +308834,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1669.990 0.014 +86: Performance: 1897.903 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (30 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -308766,6 +308858,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308775,8 +308869,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -308791,9 +308883,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1429.372 0.017 +86: Performance: 1569.578 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308836,9 +308928,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1552.960 0.015 +86: Performance: 1855.042 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308885,7 +308977,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1647.218 0.015 +86: Performance: 2034.542 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308931,9 +309023,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1645.018 0.015 +86: Performance: 1960.100 0.012 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -308979,9 +309071,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1853.368 0.013 +86: Performance: 1912.634 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -309002,6 +309094,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309011,8 +309105,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309027,12 +309119,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1658.302 0.014 +86: Performance: 1916.800 0.013 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (33 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -309076,9 +309168,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1276.014 0.019 +86: Performance: 1411.038 0.017 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309121,9 +309213,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1378.517 0.017 +86: Performance: 1501.851 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309176,9 +309268,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1465.761 0.016 +86: Performance: 1665.475 0.014 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309207,8 +309299,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -309218,6 +309308,8 @@ 86: 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309232,9 +309324,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1396.643 0.017 +86: Performance: 1626.345 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -309288,9 +309380,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1440.401 0.017 +86: Performance: 1634.977 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -309309,9 +309401,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -309344,12 +309436,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1571.981 0.015 +86: Performance: 1446.828 0.017 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (34 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (27 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -309403,9 +309495,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.8 86: (ns/day) (hour/ns) -86: Performance: 989.813 0.024 +86: Performance: 1108.220 0.022 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309433,6 +309525,8 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 4 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309442,8 +309536,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 4 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309458,13 +309550,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1082.325 0.022 +86: Performance: 1204.182 0.020 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Generated 1 of the 1 non-bonded parameter combinations -86: Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309474,6 +309565,7 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: @@ -309490,6 +309582,16 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 5 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309499,16 +309601,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 5 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309523,9 +309615,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1267.612 0.019 +86: Performance: 1248.347 0.019 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309539,7 +309631,7 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: which willGenerated 1 of the 1 non-bonded parameter combinations +86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: @@ -309556,16 +309648,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -309575,6 +309657,16 @@ 86: 86: 86: There were 5 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309589,9 +309681,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1172.553 0.020 +86: Performance: 1250.374 0.019 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -309611,6 +309703,8 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -309622,8 +309716,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -309655,9 +309747,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1100.892 0.022 +86: Performance: 1248.094 0.019 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -309688,16 +309780,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -309707,6 +309789,16 @@ 86: 86: 86: There were 5 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309721,11 +309813,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1176.809 0.020 +86: Performance: 1077.969 0.022 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (29 ms) +86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309736,17 +309830,14 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (38 ms) -86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309757,6 +309848,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: 86: Using 1 MPI process @@ -309770,9 +309862,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1311.323 0.018 +86: Performance: 1334.907 0.018 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309798,9 +309890,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309815,9 +309907,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1296.148 0.019 +86: Performance: 1483.765 0.016 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309835,7 +309927,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309846,6 +309937,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -309862,13 +309954,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1365.985 0.018 +86: Performance: 1607.671 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Generated 1 of the 1 non-bonded parameter combinations -86: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309879,12 +309970,15 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309894,8 +309988,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309910,9 +310002,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1357.258 0.018 +86: Performance: 1566.784 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -309958,9 +310050,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1481.981 0.016 +86: Performance: 1574.391 0.015 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -309979,7 +310071,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309990,6 +310081,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -310006,18 +310098,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1301.626 0.018 +86: Performance: 1364.775 0.018 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (37 ms) -86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (795 ms total) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (28 ms) +86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (683 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 25 tests from 1 test suite ran. (799 ms total) +86: [==========] 25 tests from 1 test suite ran. (691 ms total) 86: [ PASSED ] 25 tests. -86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 0.97 sec +86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 0.85 sec test 87 Start 87: MdrunCoordinationCouplingTests2Ranks @@ -310043,12 +310135,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -310056,6 +310142,12 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data @@ -310079,18 +310171,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 39 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 195.3 +87: Time: 0.004 0.002 195.6 87: (ns/day) (hour/ns) -87: Performance: 757.109 0.032 +87: Performance: 752.485 0.032 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310106,13 +310198,13 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310142,23 +310234,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. +87: Average load imbalance: 3.0%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 85 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 195.6 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 300.751 0.080 +87: Performance: 1665.475 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -310173,12 +310265,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -310189,6 +310275,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). @@ -310216,28 +310308,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.0%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 11.1%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.4%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Core t (s) Wall t (s) (%) -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Time: 0.002 0.001 187.5 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1682.763 0.014 -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 odicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Performance: 1806.361 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -310253,12 +310342,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -310269,6 +310352,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). @@ -310296,27 +310385,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.5%. -87: The balanceable part of the MD step is 33%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 10.4%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.8%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 14 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Time: 0.002 0.001 190.5 +87: Time: 0.001 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1579.639 0.015 -87: odicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Performance: 1869.963 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310348,8 +310438,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -310359,6 +310447,8 @@ 87: 87: 87: There were 4 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -310377,24 +310467,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 5.8%. +87: Average load imbalance: 8.6%. 87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: Part of the total run time spent waiting due to load imbalance: 3.1%. 87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 1644.799 0.015 +87: Performance: 1548.471 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -310407,8 +310495,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310457,28 +310543,30 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 5.0%. -87: The balanceable part of the MD step is 33%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 36.4%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 12.4%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: +87: NOTE: 12.4 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 14 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Core t (s) Wall t (s) (%) +87: Time: 0.003 0.001 193.8 87: (ns/day) (hour/ns) -87: Performance: 1573.386 0.015 -87: odicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Performance: 1040.289 0.023 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (32 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -310508,6 +310596,10 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310517,10 +310609,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -310539,22 +310627,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. -87: +87: Average load imbalance: 3.4%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 3 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 21 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.2 +87: Time: 0.003 0.002 194.5 87: (ns/day) (hour/ns) -87: Performance: 1271.930 0.019 +87: Performance: 918.463 0.026 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310614,27 +310698,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. -87: +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.6 +87: Time: 0.002 0.001 185.0 87: (ns/day) (hour/ns) -87: Performance: 1405.405 0.017 +87: Performance: 1297.787 0.018 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 odicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -310655,13 +310735,13 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310692,10 +310772,11 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.2%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.7%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 32 % of the run time was spent communicating energies, @@ -310704,10 +310785,12 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.4 87: (ns/day) (hour/ns) -87: Performance: 1783.870 0.013 +87: Performance: 1662.105 0.014 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -310724,24 +310807,17 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group SysteOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 m is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -310752,6 +310828,11 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -310769,25 +310850,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.4%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 4.0%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Performance: 1512.730 0.016 +87: Performance: 1670.896 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -310811,6 +310888,8 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -310818,8 +310897,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -310848,24 +310925,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.7%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 187.9 87: (ns/day) (hour/ns) -87: Performance: 1713.418 0.014 +87: Performance: 1383.160 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310925,28 +311001,29 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.6%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.5%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, +87: NOTE: 11 % of the run time was spent in domain decomposition, 87: 4 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1542.848 0.016 +87: Performance: 1594.150 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (45 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -310963,6 +311040,8 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -310970,8 +311049,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -310999,22 +311076,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. -87: +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 3 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.8 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1286.136 0.019 +87: Performance: 1340.279 0.018 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311037,6 +311110,8 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311046,8 +311121,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311066,27 +311139,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.8%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. -87: +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1437.879 0.017 +87: Performance: 1574.190 0.015 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311103,11 +311172,7 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311117,6 +311182,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -311136,28 +311205,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. -87: +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 8.2%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.3%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Core t (s) Wall t (s) (%) +87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1563.801 0.015 -87: odicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Performance: 1628.064 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 odicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311168,6 +311234,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -311176,11 +311247,6 @@ 87: 87: 87: There were 3 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -311209,26 +311275,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. +87: Average load imbalance: 2.7%. 87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. -87: +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Time: 0.002 0.001 189.5 87: (ns/day) (hour/ns) -87: Performance: 1527.357 0.016 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Performance: 1736.357 0.014 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311260,9 +311322,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311281,22 +311343,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 3.6%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 37 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1474.355 0.016 +87: Performance: 1642.825 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311308,6 +311370,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -311315,13 +311382,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311331,6 +311391,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311350,26 +311412,22 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 3.6%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 14 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 1524.145 0.016 -87: odicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Performance: 1628.064 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (47 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -311422,22 +311480,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.1 +87: Time: 0.002 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 1419.165 0.017 +87: Performance: 1286.539 0.019 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311494,22 +311548,18 @@ 87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.4 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 1397.277 0.017 +87: Performance: 1514.776 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 odicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311560,27 +311610,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. -87: +87: Average load imbalance: 4.2%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 191.2 87: (ns/day) (hour/ns) +87: Performance: 1561.225 0.015 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Performance: 1606.832 0.015 -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311591,6 +311637,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -311598,13 +311649,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311614,6 +311658,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311632,22 +311678,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.2%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. -87: +87: Average load imbalance: 3.7%. +87: The balanceable part of the MD step is 17%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.5 +87: Time: 0.003 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1459.856 0.016 +87: Performance: 1067.879 0.022 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -311668,12 +311710,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -311684,6 +311720,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -311704,24 +311746,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. +87: Average load imbalance: 2.9%. 87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1692.703 0.014 +87: Performance: 1767.239 0.014 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311733,8 +311773,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -311743,10 +311781,10 @@ 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -87: 810 K for +87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: NVE simulation: will use the initial temperature of 68. +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311755,9 +311793,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311776,26 +311814,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.7%. +87: Average load imbalance: 2.7%. 87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. -87: +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1506.995 0.016 +87: Performance: 1741.264 0.014 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (31 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311806,27 +311842,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -87: -87: Using 2 MPI processes -87: Using 1 OpenMP thread per MPI process -87: -87: -87: NOTE: The number of threads is not equal to the number of (logical) cpus -87: and the -pin option is set to auto: will not pin threads to cpus. -87: This can lead to significant performance degradation. -87: Consider using -pin on (and -pinoffset in case you run multiple jobs). -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (44 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -311837,18 +311858,31 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +87: +87: Using 2 MPI processes +87: Using 1 OpenMP thread per MPI process +87: +87: +87: NOTE: The number of threads is not equal to the number of (logical) cpus +87: and the -pin option is set to auto: will not pin threads to cpus. +87: This can lead to significant performance degradation. +87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 1387.677 0.017 +87: Performance: 1288.288 0.019 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311859,12 +311893,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -311897,14 +311931,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 1553.352 0.015 +87: Performance: 1861.488 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 odicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311919,7 +311953,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -311930,6 +311963,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). @@ -311956,17 +311990,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.001 0.001 189.3 87: (ns/day) (hour/ns) +87: Performance: 1914.714 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Performance: 1777.436 0.014 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311977,6 +312012,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -311988,12 +312028,6 @@ 87: 87: 87: There were 3 NOTEs -87: odicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -312004,7 +312038,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -312020,15 +312054,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1732.938 0.014 +87: Performance: 1815.143 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312040,8 +312076,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -312049,16 +312083,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -312068,6 +312092,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312084,14 +312118,14 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.001 0.001 189.0 87: (ns/day) (hour/ns) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriPerformance: 1663.452 0.014 -87: odicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Performance: 1950.481 0.012 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file @@ -312148,22 +312182,19 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.001 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1670.217 0.014 +87: Performance: 1884.550 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (48 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312180,11 +312211,14 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -312217,9 +312251,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 1356.810 0.018 +87: Performance: 1407.653 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312246,6 +312280,16 @@ 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312262,28 +312306,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1711.276 0.014 +87: Performance: 1699.474 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312314,14 +312348,12 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data -87: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -312341,12 +312373,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.0 +87: Time: 0.001 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 2009.982 0.012 +87: Performance: 1886.570 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312368,7 +312402,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -312379,6 +312412,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -312399,17 +312433,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.3 +87: Time: 0.002 0.001 189.5 87: (ns/day) (hour/ns) -87: Performance: 1593.944 0.015 +87: Performance: 1758.160 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312434,6 +312468,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312443,10 +312481,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312463,14 +312497,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.002 0.001 184.0 87: (ns/day) (hour/ns) -87: Performance: 1663.676 0.014 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Performance: 1611.034 0.015 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -312489,17 +312525,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: odicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -312510,7 +312545,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312527,18 +312561,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.1 +87: Time: 0.002 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1920.085 0.012 +87: Performance: 1806.361 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (38 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -312555,13 +312589,13 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: @@ -312584,13 +312618,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 198.0 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 281.293 0.085 +87: Performance: 1499.475 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312616,9 +312650,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312635,18 +312669,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 186.2 87: (ns/day) (hour/ns) -87: Performance: 1702.998 0.014 +87: Performance: 1614.200 0.015 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312671,9 +312705,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312690,18 +312724,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.4 +87: Time: 0.001 0.001 181.6 87: (ns/day) (hour/ns) -87: Performance: 1699.005 0.014 +87: Performance: 1965.729 0.012 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312727,9 +312761,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312750,11 +312784,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.6 +87: Time: 0.001 0.001 183.9 87: (ns/day) (hour/ns) -87: Performance: 1914.417 0.013 +87: Performance: 1875.086 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312766,8 +312802,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -312775,6 +312809,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312784,10 +312820,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312804,14 +312836,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.9 +87: Time: 0.002 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1888.305 0.013 +87: Performance: 1797.402 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -312852,24 +312886,24 @@ 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. -87: Consider using -pin on (and -pinoffset in casOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: e you run multiple jobs). +87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.6 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 1899.659 0.013 +87: Performance: 1204.417 0.020 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (44 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -312888,6 +312922,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312897,8 +312933,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312915,13 +312949,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1607.461 0.015 +87: Performance: 1149.686 0.021 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312966,22 +313000,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 2 % of the run time was spent in pair search, -87: you mighOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Perit want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1344.521 0.018 -87: odicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Performance: 1789.830 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312991,17 +313021,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313012,6 +313037,11 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: @@ -313025,22 +313055,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 2 % of the run time was spent in pair search, -87: you mighOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: t want to increase nstlist (this has no effect on accuracy) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.001 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 1480.023 0.016 +87: Performance: 1891.784 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313066,9 +313092,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313076,8 +313102,6 @@ 87: Using 1 OpenMP thread per MPI process 87: 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. @@ -313087,13 +313111,15 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.6 +87: Time: 0.002 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 1938.818 0.012 +87: Performance: 1782.579 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -313123,7 +313149,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -313142,13 +313167,15 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.0 +87: Time: 0.002 0.001 188.9 87: (ns/day) (hour/ns) -87: Performance: 1966.042 0.012 +87: Performance: 1726.866 0.014 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -313162,8 +313189,7 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: @@ -313192,23 +313218,23 @@ 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.2 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1849.473 0.013 +87: Performance: 1432.030 0.017 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (47 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -313259,13 +313285,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1647.218 0.015 +87: Performance: 1531.724 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313286,7 +313312,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313295,6 +313320,7 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -313315,18 +313341,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 55 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.003 0.001 193.6 87: (ns/day) (hour/ns) -87: Performance: 1543.042 0.016 +87: Performance: 1083.944 0.022 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Last energy frame read 16 time 0.016 odicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313387,14 +313413,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.7 +87: Time: 0.001 0.001 189.1 87: (ns/day) (hour/ns) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriPerformance: 1880.523 0.013 -87: odicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 1948.630 0.012 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 odicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 odicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313425,8 +313451,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -313436,6 +313460,8 @@ 87: 87: 87: There were 4 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313452,17 +313478,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 38 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.001 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 1751.164 0.014 +87: Performance: 1879.949 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313521,17 +313547,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1730.990 0.014 +87: Performance: 1732.450 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313590,17 +313616,19 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.9 +87: Time: 0.001 0.001 188.7 87: (ns/day) (hour/ns) -87: Performance: 1608.930 0.015 +87: Performance: 1869.396 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (31 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313622,18 +313650,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (41 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313660,13 +313686,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 191.2 87: (ns/day) (hour/ns) -87: Performance: 1409.102 0.017 +87: Performance: 1446.998 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313693,7 +313719,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313702,12 +313727,13 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313724,18 +313750,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1488.605 0.016 +87: Performance: 1581.464 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313792,18 +313818,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.7 +87: Time: 0.001 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1631.945 0.015 +87: Performance: 1892.946 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 odicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313861,17 +313887,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.9 +87: Time: 0.001 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 1635.411 0.015 +87: Performance: 1847.254 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313930,16 +313956,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Time: 0.002 0.001 192.0 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Time: 0.002 0.001 189.1 87: (ns/day) (hour/ns) -87: Performance: 1253.300 0.019 +87: Performance: 1790.610 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -313952,7 +313978,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to @@ -313964,12 +313989,17 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313979,11 +314009,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (37 ms) -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314000,17 +314025,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 186.1 +87: Time: 0.001 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 1893.237 0.013 +87: Performance: 1885.704 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -314065,9 +314091,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1332.741 0.018 +87: Performance: 1375.133 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314098,6 +314124,7 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -314116,18 +314143,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1561.819 0.015 +87: Performance: 1660.090 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 odicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314142,15 +314169,12 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs -87: This run will generate roughly 0 Mb of data 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314161,6 +314185,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314177,18 +314203,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.7 +87: Time: 0.001 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 1926.992 0.012 +87: Performance: 1846.701 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314219,9 +314245,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314238,16 +314264,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.9 +87: Time: 0.001 0.001 188.0 87: (ns/day) (hour/ns) -87: Performance: 1659.866 0.014 +87: Performance: 1848.363 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -314280,9 +314306,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314299,13 +314325,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.5 +87: Time: 0.002 0.001 189.2 87: (ns/day) (hour/ns) -87: Performance: 1902.299 0.013 +87: Performance: 1742.249 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -314335,6 +314361,8 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: +87: There were 3 NOTEs +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -314342,8 +314370,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314360,18 +314386,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.5 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) +87: Performance: 1640.419 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Performance: 1672.711 0.014 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (38 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -314395,6 +314421,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314404,8 +314432,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314426,9 +314452,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1558.855 0.015 +87: Performance: 1415.090 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314478,18 +314504,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) +87: Performance: 1281.721 0.019 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Performance: 1578.425 0.015 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 odicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 odicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314509,7 +314535,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314520,6 +314545,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -314538,16 +314564,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.002 0.001 189.4 87: (ns/day) (hour/ns) -87: Performance: 1818.089 0.013 +87: Performance: 1820.237 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314563,14 +314591,12 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314599,13 +314625,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.5 +87: Time: 0.001 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 1665.926 0.014 +87: Performance: 1878.516 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -314660,18 +314686,14 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 22 % of the run time was spent in domain decomposition, -87: 2 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.3 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Time: 0.002 0.001 182.3 87: (ns/day) (hour/ns) -87: Performance: 1377.593 0.017 +87: Performance: 1743.729 0.014 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -314691,12 +314713,12 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314725,18 +314747,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.002 0.001 181.5 87: (ns/day) (hour/ns) -87: Performance: 1555.116 0.015 +87: Performance: 1708.192 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (37 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -314753,8 +314775,8 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314763,9 +314785,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314782,13 +314804,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 192.3 87: (ns/day) (hour/ns) -87: Performance: 1371.459 0.017 +87: Performance: 1497.653 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314806,6 +314828,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314815,8 +314839,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314833,18 +314855,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.0 +87: Time: 0.002 0.001 191.5 87: (ns/day) (hour/ns) -87: Performance: 1496.743 0.016 +87: Performance: 1717.239 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314900,14 +314922,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.001 0.001 182.2 87: (ns/day) (hour/ns) -87: Performance: 1780.004 0.013 +87: Performance: 2056.273 0.012 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314960,13 +314982,15 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1686.217 0.014 +87: Performance: 1843.110 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -314980,27 +315004,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 3 NOTEs -87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315011,6 +315020,19 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 3 NOTEs +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +87: 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process 87: @@ -315028,10 +315050,10 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 190.4 87: (ns/day) (hour/ns) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriPerformance: 1785.938 0.013 -87: odicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 1858.960 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file @@ -315088,18 +315110,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.001 0.001 189.8 87: (ns/day) (hour/ns) +87: Performance: 1900.538 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Performance: 1713.418 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (36 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -315153,13 +315175,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.7 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1337.660 0.018 +87: Performance: 1522.074 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315212,16 +315234,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.8 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1477.892 0.016 +87: Performance: 1649.864 0.015 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315237,14 +315261,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315255,10 +315281,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315275,18 +315297,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.002 0.001 189.4 87: (ns/day) (hour/ns) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriPerformance: 1673.165 0.014 -87: odicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Performance: 1721.077 0.014 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315303,22 +315325,12 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -87: -87: Using 2 MPI processes -87: Using 1 OpenMP thread per MPI process -87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315326,9 +315338,19 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +87: +87: Using 2 MPI processes +87: Using 1 OpenMP thread per MPI process +87: 87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. @@ -315339,17 +315361,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1624.415 0.015 +87: Performance: 1709.851 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315407,9 +315429,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.9 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1878.803 0.013 +87: Performance: 1772.833 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file @@ -315436,7 +315458,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315447,6 +315468,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -315467,18 +315489,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.6 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1613.354 0.015 +87: Performance: 1796.353 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (37 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (32 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -315495,7 +315517,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315506,6 +315527,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -315524,13 +315546,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.9 +87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 1386.740 0.017 +87: Performance: 1483.408 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315548,6 +315570,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315557,8 +315581,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315575,18 +315597,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 1523.580 0.016 +87: Performance: 1755.905 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315611,9 +315633,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315630,18 +315652,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.3 +87: Time: 0.001 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1547.693 0.016 +87: Performance: 1966.356 0.012 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 odicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315652,9 +315674,6 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -315664,13 +315683,16 @@ 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: +87: There were 2 NOTEs +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -315686,13 +315708,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 1626.989 0.015 +87: Performance: 1809.810 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file @@ -315715,6 +315737,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315724,8 +315748,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315742,17 +315764,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 1591.679 0.015 +87: Performance: 1335.485 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315771,6 +315793,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315780,8 +315804,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315802,13 +315824,15 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.001 0.001 189.9 87: (ns/day) (hour/ns) +87: Performance: 1877.371 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Performance: 1561.225 0.015 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (30 ms) +87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315819,8 +315843,23 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315835,33 +315874,16 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (37 ms) -87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: 87: Writing final coordinates. 87: -87: NOTE: 38 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 1299.566 0.018 +87: Performance: 1454.686 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315906,18 +315928,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.3 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 1514.217 0.016 +87: Performance: 1668.407 0.014 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 odicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315934,6 +315956,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315943,8 +315967,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315961,18 +315983,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.001 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1672.030 0.014 +87: Performance: 1950.172 0.012 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 odicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315988,6 +316010,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315998,7 +316021,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -316017,16 +316039,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.0 +87: Time: 0.001 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1646.997 0.015 +87: Performance: 1874.230 0.013 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -316054,9 +316076,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316073,16 +316095,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1539.956 0.016 +87: Performance: 1856.719 0.013 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -316102,6 +316124,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316111,8 +316135,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316133,14 +316155,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 1547.110 0.016 +87: Performance: 1769.523 0.014 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (37 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (29 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -316172,9 +316194,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -316193,18 +316215,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 61%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 22 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 184.5 +87: Time: 0.003 0.001 187.6 87: (ns/day) (hour/ns) -87: Performance: 941.987 0.025 +87: Performance: 1072.620 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316235,9 +316257,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -316256,23 +316278,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 184.1 +87: Time: 0.002 0.001 186.9 87: (ns/day) (hour/ns) -87: Performance: 1015.594 0.024 +87: Performance: 1186.555 0.020 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316331,23 +316353,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 19%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 179.1 +87: Time: 0.003 0.002 189.2 87: (ns/day) (hour/ns) -87: Performance: 1252.790 0.019 +87: Performance: 957.134 0.025 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 odicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316358,6 +316380,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -316365,21 +316392,6 @@ 87: determining the Verlet buffer size 87: 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 4 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316389,6 +316401,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 4 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -316406,24 +316428,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.8%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.2%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.4 +87: Time: 0.002 0.001 184.9 87: (ns/day) (hour/ns) -87: Performance: 1301.488 0.018 +87: Performance: 1324.289 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316483,23 +316504,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 6.4%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.7%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.7%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 22 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 180.8 +87: Time: 0.002 0.001 184.7 87: (ns/day) (hour/ns) -87: Performance: 1111.619 0.022 +87: Performance: 1296.285 0.019 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -316561,23 +316581,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.6%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 22 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 181.1 +87: Time: 0.002 0.001 185.1 87: (ns/day) (hour/ns) -87: Performance: 1159.859 0.021 +87: Performance: 1253.555 0.019 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (38 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -316607,6 +316627,10 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316616,10 +316640,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -316638,18 +316658,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 189.1 +87: Time: 0.003 0.001 187.6 87: (ns/day) (hour/ns) -87: Performance: 1030.717 0.023 +87: Performance: 1014.006 0.024 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316709,23 +316729,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. +87: Average load imbalance: 1.7%. 87: The balanceable part of the MD step is 59%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 183.7 +87: Time: 0.002 0.001 186.7 87: (ns/day) (hour/ns) -87: Performance: 1029.769 0.023 +87: Performance: 1123.376 0.021 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 odicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 odicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316746,6 +316766,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -316756,12 +316782,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: There were 3 NOTEs 87: @@ -316784,23 +316804,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.0 +87: Time: 0.002 0.001 186.1 87: (ns/day) (hour/ns) -87: Performance: 1273.903 0.019 +87: Performance: 1185.071 0.020 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316837,11 +316857,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -316860,21 +316880,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 181.8 +87: Time: 0.002 0.001 185.4 87: (ns/day) (hour/ns) -87: Performance: 1079.480 0.022 +87: Performance: 1194.608 0.020 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -316935,23 +316955,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.2%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.3%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 182.9 +87: Time: 0.002 0.001 185.2 87: (ns/day) (hour/ns) -87: Performance: 1008.693 0.024 +87: Performance: 1189.993 0.020 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -317013,23 +317032,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 3.4%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 180.9 +87: Time: 0.003 0.001 186.8 87: (ns/day) (hour/ns) -87: Performance: 1060.252 0.023 +87: Performance: 1091.046 0.022 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (39 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (32 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -317082,18 +317101,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 21 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 184.7 +87: Time: 0.003 0.001 187.5 87: (ns/day) (hour/ns) -87: Performance: 919.835 0.026 +87: Performance: 1009.272 0.024 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317124,9 +317143,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317145,23 +317164,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 183.6 +87: Time: 0.002 0.001 186.7 87: (ns/day) (hour/ns) -87: Performance: 1022.930 0.023 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 1124.606 0.021 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317171,6 +317190,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -317178,13 +317202,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317194,7 +317211,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: +87: There were 3 NOTEs +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -317212,23 +317231,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 182.7 +87: Time: 0.002 0.001 186.3 87: (ns/day) (hour/ns) -87: Performance: 1121.331 0.021 +87: Performance: 1180.982 0.020 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 odicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317280,21 +317299,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. +87: Average load imbalance: 3.2%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 182.4 +87: Time: 0.002 0.001 185.4 87: (ns/day) (hour/ns) -87: Performance: 1042.137 0.023 +87: Performance: 1188.845 0.020 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -317348,22 +317367,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. +87: Average load imbalance: 1.3%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 184.2 +87: Time: 0.003 0.001 187.4 87: (ns/day) (hour/ns) -87: Performance: 1037.050 0.023 +87: Performance: 1004.008 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317375,6 +317394,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -317382,14 +317406,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317399,6 +317415,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes 87: Using 1 OpenMP thread per MPI process @@ -317416,23 +317435,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 182.0 +87: Time: 0.002 0.001 185.8 87: (ns/day) (hour/ns) -87: Performance: 1057.340 0.023 +87: Performance: 1131.838 0.021 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (39 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (32 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -317459,9 +317478,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -317482,9 +317501,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 182.6 +87: Time: 0.002 0.001 185.7 87: (ns/day) (hour/ns) -87: Performance: 999.934 0.024 +87: Performance: 1111.920 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317529,18 +317548,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 11 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 182.4 +87: Time: 0.002 0.001 182.7 87: (ns/day) (hour/ns) -87: Performance: 1089.792 0.022 +87: Performance: 1227.454 0.020 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317555,8 +317574,8 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317592,17 +317611,15 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.7 +87: Time: 0.002 0.001 184.9 87: (ns/day) (hour/ns) -87: Performance: 1441.243 0.017 +87: Performance: 1409.747 0.017 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317614,12 +317631,24 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317630,17 +317659,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -317660,12 +317679,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 180.1 +87: Time: 0.002 0.001 182.7 87: (ns/day) (hour/ns) -87: Performance: 1156.593 0.021 +87: Performance: 1322.725 0.018 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -317683,7 +317702,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317694,6 +317712,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). @@ -317724,13 +317743,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 177.4 +87: Time: 0.002 0.001 183.1 87: (ns/day) (hour/ns) -87: Performance: 1175.574 0.020 +87: Performance: 1290.988 0.019 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317788,14 +317807,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 179.7 +87: Time: 0.002 0.001 183.6 87: (ns/day) (hour/ns) -87: Performance: 1170.770 0.020 +87: Performance: 1325.144 0.018 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (39 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (32 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -317849,13 +317868,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 183.8 +87: Time: 0.002 0.001 185.7 87: (ns/day) (hour/ns) -87: Performance: 968.875 0.025 +87: Performance: 1095.509 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317908,18 +317927,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.7 +87: Time: 0.002 0.001 184.3 87: (ns/day) (hour/ns) -87: Performance: 1211.880 0.020 +87: Performance: 1165.565 0.021 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317975,14 +317994,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 182.8 +87: Time: 0.002 0.001 183.6 87: (ns/day) (hour/ns) -87: Performance: 1102.962 0.022 +87: Performance: 1335.485 0.018 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 odicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 odicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318039,12 +318058,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 175.0 +87: Time: 0.002 0.001 183.7 87: (ns/day) (hour/ns) -87: Performance: 999.042 0.024 +87: Performance: 1256.239 0.019 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -318103,13 +318122,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.1 +87: Time: 0.002 0.001 184.4 87: (ns/day) (hour/ns) -87: Performance: 1245.067 0.019 +87: Performance: 1217.268 0.020 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318163,18 +318182,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 182.1 +87: Time: 0.002 0.001 184.1 87: (ns/day) (hour/ns) -87: Performance: 968.190 0.025 +87: Performance: 1255.726 0.019 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (38 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (31 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -318201,9 +318220,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318224,9 +318243,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 182.7 +87: Time: 0.003 0.001 185.9 87: (ns/day) (hour/ns) -87: Performance: 959.295 0.025 +87: Performance: 1079.291 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318237,21 +318256,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -87: -87: Using 2 MPI processes -87: Using 1 OpenMP thread per MPI process -87: -87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -318262,6 +318272,15 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +87: +87: Using 2 MPI processes +87: Using 1 OpenMP thread per MPI process +87: +87: 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. @@ -318271,18 +318290,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 182.7 +87: Time: 0.003 0.002 188.1 87: (ns/day) (hour/ns) -87: Performance: 1083.277 0.022 +87: Performance: 942.275 0.025 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 odicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318326,16 +318345,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.8 +87: Time: 0.002 0.001 184.0 87: (ns/day) (hour/ns) -87: Performance: 1260.866 0.019 +87: Performance: 1334.907 0.018 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318346,16 +318367,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -318367,8 +318386,6 @@ 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -318384,14 +318401,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.3 +87: Time: 0.002 0.001 184.2 87: (ns/day) (hour/ns) -87: Performance: 1234.341 0.019 +87: Performance: 1222.825 0.020 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -318438,17 +318457,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.5 +87: Time: 0.002 0.001 184.9 87: (ns/day) (hour/ns) -87: Performance: 1208.908 0.020 +87: Performance: 1147.545 0.021 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318475,10 +318494,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (40 ms) -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318495,17 +318513,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.7 +87: Time: 0.002 0.001 183.8 87: (ns/day) (hour/ns) -87: Performance: 1252.662 0.019 +87: Performance: 1264.230 0.019 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (32 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -318551,13 +318570,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 182.4 +87: Time: 0.003 0.002 188.5 87: (ns/day) (hour/ns) -87: Performance: 761.366 0.032 +87: Performance: 821.084 0.029 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318584,7 +318603,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -318607,12 +318625,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.3 +87: Time: 0.003 0.001 186.4 87: (ns/day) (hour/ns) -87: Performance: 1044.877 0.023 +87: Performance: 1084.707 0.022 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318622,13 +318642,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -318667,16 +318686,16 @@ 87: 87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 182.5 +87: Time: 0.002 0.001 185.6 87: (ns/day) (hour/ns) -87: Performance: 830.661 0.029 +87: Performance: 1138.006 0.021 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 odicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318687,22 +318706,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -318712,6 +318721,16 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -318720,8 +318739,6 @@ 87: Using 1 OpenMP thread per MPI process 87: 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: NOTE: The number of threads is not equal to the number of (logical) cpus 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. @@ -318731,13 +318748,15 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 187.6 +87: Time: 0.002 0.001 185.6 87: (ns/day) (hour/ns) -87: Performance: 1076.274 0.022 +87: Performance: 1097.069 0.022 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: @@ -318754,7 +318773,6 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: @@ -318767,6 +318785,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). @@ -318793,14 +318812,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 186.9 +87: Time: 0.003 0.002 185.6 87: (ns/day) (hour/ns) -87: Performance: 1083.277 0.022 +87: Performance: 950.782 0.025 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -318813,14 +318834,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -318857,18 +318876,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 183.1 +87: Time: 0.003 0.001 185.8 87: (ns/day) (hour/ns) -87: Performance: 935.265 0.026 +87: Performance: 1087.292 0.022 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (42 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (34 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -318890,12 +318909,6 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: @@ -318907,6 +318920,12 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 4 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -318924,13 +318943,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 186.4 +87: Time: 0.004 0.002 189.0 87: (ns/day) (hour/ns) -87: Performance: 750.240 0.032 +87: Performance: 726.143 0.033 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318947,6 +318966,16 @@ 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: @@ -318958,16 +318987,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 4 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -318989,14 +319008,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 184.3 +87: Time: 0.003 0.002 187.8 87: (ns/day) (hour/ns) -87: Performance: 798.004 0.030 +87: Performance: 851.558 0.028 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 odicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319062,14 +319081,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 184.1 +87: Time: 0.003 0.002 186.8 87: (ns/day) (hour/ns) -87: Performance: 842.129 0.028 +87: Performance: 923.489 0.026 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 odicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319106,9 +319125,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). @@ -319139,10 +319155,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.2 +87: Time: 0.003 0.002 187.7 87: (ns/day) (hour/ns) -87: Performance: 889.488 0.027 +87: Performance: 886.098 0.027 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -319155,11 +319173,20 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: @@ -319171,16 +319198,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319190,6 +319207,8 @@ 87: 87: 87: There were 5 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319206,17 +319225,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 18 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 180.0 +87: Time: 0.003 0.002 188.7 87: (ns/day) (hour/ns) -87: Performance: 784.090 0.031 +87: Performance: 798.884 0.030 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319280,18 +319299,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 184.0 +87: Time: 0.003 0.002 187.6 87: (ns/day) (hour/ns) -87: Performance: 817.597 0.029 +87: Performance: 866.286 0.028 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (43 ms) +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (35 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -319308,11 +319327,11 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: @@ -319341,9 +319360,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 184.1 +87: Time: 0.003 0.002 187.1 87: (ns/day) (hour/ns) -87: Performance: 874.836 0.027 +87: Performance: 943.791 0.025 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319369,9 +319388,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319392,14 +319411,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 183.8 +87: Time: 0.003 0.001 187.2 87: (ns/day) (hour/ns) -87: Performance: 911.398 0.026 +87: Performance: 1018.280 0.024 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319443,18 +319462,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 183.4 +87: Time: 0.003 0.001 186.5 87: (ns/day) (hour/ns) -87: Performance: 958.400 0.025 +87: Performance: 1093.079 0.022 +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 odicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319465,14 +319484,14 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319499,17 +319518,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 182.3 +87: Time: 0.003 0.001 185.9 87: (ns/day) (hour/ns) -87: Performance: 917.984 0.026 +87: Performance: 1085.185 0.022 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319526,7 +319545,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319535,6 +319553,7 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -319555,16 +319574,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 182.7 +87: Time: 0.003 0.001 186.3 87: (ns/day) (hour/ns) -87: Performance: 923.558 0.026 +87: Performance: 1057.159 0.023 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -319593,7 +319612,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (41 ms) 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -319612,23 +319630,24 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 187.4 +87: Time: 0.002 0.001 185.6 87: (ns/day) (hour/ns) -87: Performance: 1053.003 0.023 +87: Performance: 1097.754 0.022 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1045 ms total) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (33 ms) +87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (800 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 25 tests from 1 test suite ran. (1052 ms total) +87: [==========] 25 tests from 1 test suite ran. (806 ms total) 87: [ PASSED ] 25 tests. -87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 1.24 sec +87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 0.96 sec test 88 Start 88: MdrunCoordinationConstraintsTests1Rank @@ -319664,14 +319683,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -319681,6 +319692,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -319694,9 +319713,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.5 +88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 1660.537 0.014 +88: Performance: 1846.701 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319722,14 +319741,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -319738,6 +319749,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -319752,9 +319771,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.2 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 1835.695 0.013 +88: Performance: 2151.045 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -319782,6 +319801,8 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -319798,8 +319819,6 @@ 88: 88: There were 5 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -319822,7 +319841,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2186.158 0.011 +88: Performance: 2553.085 0.009 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -319851,6 +319870,16 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -319866,16 +319895,6 @@ 88: 88: 88: There were 5 NOTEs -88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -319889,9 +319908,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.8 +88: Time: 0.001 0.001 95.3 88: (ns/day) (hour/ns) -88: Performance: 2510.429 0.010 +88: Performance: 2294.448 0.010 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -319920,6 +319939,14 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -319936,14 +319963,6 @@ 88: 88: There were 5 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -319958,9 +319977,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 92.6 +88: Time: 0.001 0.001 95.3 88: (ns/day) (hour/ns) -88: Performance: 2101.874 0.011 +88: Performance: 2429.256 0.010 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -320027,12 +320046,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.5 +88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2206.516 0.011 +88: Performance: 2386.902 0.010 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1264 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1366 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -320059,6 +320078,8 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320067,8 +320088,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -320089,9 +320108,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.0 +88: Time: 0.001 0.001 95.7 88: (ns/day) (hour/ns) -88: Performance: 1612.299 0.015 +88: Performance: 1807.686 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320131,9 +320150,9 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -320147,9 +320166,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.3 +88: Time: 0.001 0.001 95.4 88: (ns/day) (hour/ns) -88: Performance: 2130.219 0.011 +88: Performance: 2147.297 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -320177,6 +320196,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -320185,15 +320212,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -320207,9 +320226,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2264.092 0.011 +88: Performance: 1979.625 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -320240,21 +320259,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -320268,9 +320287,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.3 +88: Time: 0.001 0.001 94.7 88: (ns/day) (hour/ns) -88: Performance: 2146.548 0.011 +88: Performance: 2118.499 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -320299,6 +320318,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -320308,14 +320335,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -320331,7 +320350,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2308.203 0.010 +88: Performance: 2161.612 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -320360,6 +320379,8 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320368,8 +320389,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -320390,12 +320409,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 94.7 88: (ns/day) (hour/ns) -88: Performance: 2231.291 0.011 +88: Performance: 2004.749 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1321 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1204 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -320452,9 +320471,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.1 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 1742.249 0.014 +88: Performance: 1710.801 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320510,9 +320529,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 93.6 +88: Time: 0.001 0.001 95.7 88: (ns/day) (hour/ns) -88: Performance: 2072.878 0.012 +88: Performance: 1952.645 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -320570,9 +320589,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 92.4 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2369.459 0.010 +88: Performance: 2294.448 0.010 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -320631,9 +320650,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.9 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2280.857 0.011 +88: Performance: 2142.070 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -320664,14 +320683,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -320679,6 +320690,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -320692,9 +320711,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.2 +88: Time: 0.001 0.001 95.1 88: (ns/day) (hour/ns) -88: Performance: 2332.675 0.010 +88: Performance: 2104.028 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -320723,8 +320742,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320733,6 +320750,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -320753,12 +320772,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2386.902 0.010 +88: Performance: 1911.447 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1048 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (885 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -320782,14 +320801,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -320797,6 +320808,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -320811,9 +320830,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.3 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 1889.173 0.013 +88: Performance: 1582.480 0.015 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320865,9 +320884,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.6 +88: Time: 0.001 0.001 95.1 88: (ns/day) (hour/ns) -88: Performance: 2357.671 0.010 +88: Performance: 2056.273 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -320890,8 +320909,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320908,6 +320925,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -320929,9 +320948,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2618.187 0.009 +88: Performance: 2355.868 0.010 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -320957,14 +320976,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320980,6 +320991,14 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -320996,7 +321015,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2451.490 0.010 +88: Performance: 2163.130 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -321028,8 +321047,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321045,6 +321062,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -321059,9 +321078,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 94.7 88: (ns/day) (hour/ns) -88: Performance: 2316.884 0.010 +88: Performance: 2280.012 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -321124,12 +321143,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 89.8 88: (ns/day) (hour/ns) -88: Performance: 2474.134 0.010 +88: Performance: 2021.856 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (895 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (879 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -321182,9 +321201,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.1 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 1888.594 0.013 +88: Performance: 1765.213 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321205,8 +321224,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321215,6 +321232,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321236,9 +321255,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.5 +88: Time: 0.001 0.001 95.3 88: (ns/day) (hour/ns) -88: Performance: 2295.303 0.010 +88: Performance: 1911.447 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321261,13 +321280,15 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: There were 3 NOTEs 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: @@ -321276,8 +321297,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -321292,9 +321311,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 94.7 88: (ns/day) (hour/ns) -88: Performance: 2393.393 0.010 +88: Performance: 2255.801 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321349,9 +321368,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.8 +88: Time: 0.001 0.001 95.1 88: (ns/day) (hour/ns) -88: Performance: 2415.919 0.010 +88: Performance: 1913.822 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -321408,7 +321427,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2416.867 0.010 +88: Performance: 2177.658 0.011 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -321434,14 +321453,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321449,6 +321460,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -321463,12 +321482,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 95.3 88: (ns/day) (hour/ns) -88: Performance: 2424.476 0.010 +88: Performance: 1782.064 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (804 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (873 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -321490,8 +321509,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321500,6 +321517,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321521,9 +321540,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.1 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 1797.664 0.013 +88: Performance: 1816.213 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321534,8 +321553,8 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: -88: Generating 1-4 interactions: fudge = 0.5 88: Generated 330891 of the 330891 non-bonded parameter combinations +88: Generating 1-4 interactions: fudge = 0.5 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -321575,9 +321594,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.6 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2264.092 0.011 +88: Performance: 1982.173 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321600,8 +321619,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321610,6 +321627,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321631,9 +321650,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.2 +88: Time: 0.001 0.001 95.5 88: (ns/day) (hour/ns) -88: Performance: 2438.873 0.010 +88: Performance: 1873.090 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321657,8 +321676,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321667,6 +321684,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321688,9 +321707,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2428.299 0.010 +88: Performance: 1972.021 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -321714,14 +321733,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321730,6 +321741,14 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -321745,9 +321764,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2369.459 0.010 +88: Performance: 1785.162 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -321771,8 +321790,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321781,6 +321798,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321802,12 +321821,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.8 +88: Time: 0.001 0.001 95.1 88: (ns/day) (hour/ns) -88: Performance: 2416.867 0.010 +88: Performance: 1821.045 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (803 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1085 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -321829,8 +321848,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321839,6 +321856,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321862,7 +321881,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.8 88: (ns/day) (hour/ns) -88: Performance: 1775.387 0.014 +88: Performance: 1438.383 0.017 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321914,9 +321933,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.5 +88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 2139.095 0.011 +88: Performance: 1831.874 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321939,8 +321958,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321957,6 +321974,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321978,9 +321997,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.0 +88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 2478.115 0.010 +88: Performance: 1815.143 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322043,9 +322062,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.1 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 2365.819 0.010 +88: Performance: 1850.028 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -322071,6 +322090,14 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322086,14 +322113,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322108,9 +322127,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.0 +88: Time: 0.001 0.001 96.3 88: (ns/day) (hour/ns) -88: Performance: 2322.999 0.010 +88: Performance: 1639.328 0.015 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -322134,8 +322153,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322152,6 +322169,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322173,12 +322192,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.9 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2359.477 0.010 +88: Performance: 1708.429 0.014 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (822 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1310 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -322231,9 +322250,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.7 +88: Time: 0.001 0.001 96.6 88: (ns/day) (hour/ns) -88: Performance: 1792.955 0.013 +88: Performance: 1490.586 0.016 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322254,8 +322273,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322264,6 +322281,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322287,7 +322306,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.3 88: (ns/day) (hour/ns) -88: Performance: 2162.371 0.011 +88: Performance: 1647.218 0.015 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322310,8 +322329,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322320,6 +322337,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322341,9 +322360,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.8 +88: Time: 0.001 0.001 95.3 88: (ns/day) (hour/ns) -88: Performance: 2399.920 0.010 +88: Performance: 1877.657 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322369,14 +322388,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322384,6 +322395,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322398,9 +322417,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.0 +88: Time: 0.001 0.001 95.5 88: (ns/day) (hour/ns) -88: Performance: 2184.608 0.011 +88: Performance: 1848.363 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -322426,14 +322445,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322441,6 +322452,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322457,7 +322476,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 2211.268 0.011 +88: Performance: 1707.955 0.014 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -322481,8 +322500,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322491,6 +322508,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322512,12 +322531,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.9 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2279.169 0.011 +88: Performance: 1803.452 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (841 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1285 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -322539,8 +322558,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322549,6 +322566,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322570,9 +322589,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.8 +88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 1776.923 0.014 +88: Performance: 1524.145 0.016 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322595,14 +322614,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322610,6 +322621,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322624,9 +322643,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.4 +88: Time: 0.001 0.001 96.5 88: (ns/day) (hour/ns) -88: Performance: 2143.561 0.011 +88: Performance: 1782.579 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322649,8 +322668,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322659,6 +322676,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322682,7 +322701,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 2248.392 0.011 +88: Performance: 1984.727 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322706,14 +322725,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322722,6 +322733,14 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322737,9 +322756,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.7 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 2163.130 0.011 +88: Performance: 1843.937 0.013 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -322763,8 +322782,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322773,6 +322790,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322794,9 +322813,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.9 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2193.163 0.011 +88: Performance: 1931.826 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -322822,13 +322841,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -322837,6 +322849,13 @@ 88: 88: 88: There were 3 NOTEs +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322851,12 +322870,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.8 +88: Time: 0.001 0.001 95.7 88: (ns/day) (hour/ns) -88: Performance: 2111.238 0.011 +88: Performance: 1940.956 0.012 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (905 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1223 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -322883,6 +322902,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322892,14 +322919,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322913,9 +322932,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.9 +88: Time: 0.001 0.001 98.0 88: (ns/day) (hour/ns) -88: Performance: 1428.378 0.017 +88: Performance: 1218.713 0.020 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322941,6 +322960,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322950,14 +322977,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -322971,9 +322990,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 97.4 88: (ns/day) (hour/ns) -88: Performance: 1688.759 0.014 +88: Performance: 1455.717 0.016 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323001,8 +323020,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323019,6 +323036,8 @@ 88: 88: There were 5 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -323039,9 +323058,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.4 +88: Time: 0.001 0.001 97.2 88: (ns/day) (hour/ns) -88: Performance: 1768.761 0.014 +88: Performance: 1526.033 0.016 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323070,16 +323089,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323095,6 +323104,16 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -323108,9 +323127,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 97.0 88: (ns/day) (hour/ns) -88: Performance: 1734.890 0.014 +88: Performance: 1397.911 0.017 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -323139,8 +323158,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323157,6 +323174,8 @@ 88: 88: There were 5 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -323177,9 +323196,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.4 +88: Time: 0.001 0.001 97.5 88: (ns/day) (hour/ns) -88: Performance: 1752.160 0.014 +88: Performance: 1304.658 0.018 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -323208,8 +323227,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323226,6 +323243,8 @@ 88: 88: There were 5 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -323246,12 +323265,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 96.9 88: (ns/day) (hour/ns) -88: Performance: 1671.349 0.014 +88: Performance: 1399.817 0.017 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1172 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1213 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -323278,6 +323297,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -323287,14 +323314,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -323308,9 +323327,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.9 +88: Time: 0.001 0.001 97.8 88: (ns/day) (hour/ns) -88: Performance: 1369.934 0.018 +88: Performance: 1080.996 0.022 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323336,8 +323355,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323346,6 +323363,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -323366,9 +323385,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.7 +88: Time: 0.001 0.001 97.2 88: (ns/day) (hour/ns) -88: Performance: 1626.345 0.015 +88: Performance: 1154.534 0.021 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323396,6 +323415,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -323405,14 +323432,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -323426,9 +323445,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.2 +88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 1678.636 0.014 +88: Performance: 1311.602 0.018 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323457,8 +323476,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323467,6 +323484,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -323487,9 +323506,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.3 +88: Time: 0.001 0.001 97.0 88: (ns/day) (hour/ns) -88: Performance: 1530.582 0.016 +88: Performance: 1292.884 0.019 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -323518,8 +323537,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323528,6 +323545,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -323548,9 +323567,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1636.280 0.015 +88: Performance: 1347.461 0.018 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -323579,14 +323598,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323595,6 +323606,14 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -323609,12 +323628,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 97.2 88: (ns/day) (hour/ns) -88: Performance: 1649.864 0.015 +88: Performance: 1324.005 0.018 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1299 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1358 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -323638,14 +323657,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323653,6 +323664,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323669,7 +323688,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.2 88: (ns/day) (hour/ns) -88: Performance: 1460.549 0.016 +88: Performance: 1233.352 0.019 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323692,14 +323711,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323707,6 +323718,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323721,9 +323740,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 96.6 88: (ns/day) (hour/ns) -88: Performance: 1554.920 0.015 +88: Performance: 1470.309 0.016 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323746,8 +323765,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323764,6 +323781,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323787,7 +323806,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 1844.489 0.013 +88: Performance: 1644.140 0.015 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323813,6 +323832,7 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323820,8 +323840,7 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: @@ -323850,9 +323869,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.0 +88: Time: 0.001 0.001 96.6 88: (ns/day) (hour/ns) -88: Performance: 1703.704 0.014 +88: Performance: 1718.916 0.014 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -323878,6 +323897,14 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323893,14 +323920,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323917,7 +323936,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.8 88: (ns/day) (hour/ns) -88: Performance: 1722.279 0.014 +88: Performance: 1556.098 0.015 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -323941,8 +323960,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323959,6 +323976,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323982,11 +324001,9 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.8 88: (ns/day) (hour/ns) -88: Performance: 1707.009 0.014 +88: Performance: 1669.538 0.014 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1347 ms) -88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323997,6 +324014,8 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1234 ms) +88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: @@ -324007,6 +324026,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324016,14 +324043,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324038,9 +324057,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.0 +88: Time: 0.001 0.001 97.1 88: (ns/day) (hour/ns) -88: Performance: 1377.593 0.017 +88: Performance: 1267.873 0.019 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324061,6 +324080,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324070,14 +324097,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324094,7 +324113,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.6 88: (ns/day) (hour/ns) -88: Performance: 1584.515 0.015 +88: Performance: 1447.848 0.017 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324117,8 +324136,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324127,6 +324144,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324150,7 +324169,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.5 88: (ns/day) (hour/ns) -88: Performance: 1731.963 0.014 +88: Performance: 1529.442 0.016 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324174,8 +324193,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324184,6 +324201,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324205,9 +324224,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.7 +88: Time: 0.001 0.001 96.6 88: (ns/day) (hour/ns) -88: Performance: 1650.749 0.015 +88: Performance: 1498.563 0.016 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -324231,8 +324250,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324241,6 +324258,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324262,9 +324281,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.8 +88: Time: 0.001 0.001 96.6 88: (ns/day) (hour/ns) -88: Performance: 1583.700 0.015 +88: Performance: 1597.664 0.015 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -324278,8 +324297,8 @@ 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: -88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 +88: Generated 330891 of the 330891 non-bonded parameter combinations 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -324288,8 +324307,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324298,6 +324315,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324319,18 +324338,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.6 +88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 1580.450 0.015 +88: Performance: 1479.489 0.016 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1338 ms) -88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (13866 ms total) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1234 ms) +88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (15154 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 13 tests from 1 test suite ran. (13874 ms total) +88: [==========] 13 tests from 1 test suite ran. (15161 ms total) 88: [ PASSED ] 13 tests. -88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 14.05 sec +88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 15.33 sec test 89 Start 89: MdrunCoordinationConstraintsTests2Ranks @@ -324366,8 +324385,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -324376,6 +324393,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -324401,18 +324420,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 2.1%. +89: The balanceable part of the MD step is 50%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: -89: NOTE: 26 % of the run time was spent communicating energies, +89: NOTE: 12 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: +89: NOTE: 27 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 192.4 +89: Time: 0.002 0.001 192.8 89: (ns/day) (hour/ns) -89: Performance: 1356.959 0.018 +89: Performance: 1209.857 0.020 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324473,27 +324496,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 47%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 11 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: NOTE: 12 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 28 % of the run time was spent communicating energies, +89: NOTE: 29 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.6 +89: Time: 0.002 0.001 192.0 89: (ns/day) (hour/ns) -89: Performance: 1571.781 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Performance: 1367.198 0.018 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -324524,15 +324547,15 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). @@ -324561,27 +324584,25 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 40%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 2.2%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: 6 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 27 % of the run time was spent communicating energies, +89: NOTE: 26 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.0 +89: Time: 0.001 0.001 189.6 89: (ns/day) (hour/ns) -89: Performance: 1843.110 0.013 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Performance: 1973.284 0.012 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -324592,8 +324613,10 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Generating 1-4 interactions: fudge = 0.5 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -324615,13 +324638,13 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: +89: This run will generate roughly 0 Mb of data 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). @@ -324650,26 +324673,26 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 2.2%. +89: The balanceable part of the MD step is 32%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 11 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) +89: NOTE: 20 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, +89: you mighOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: t want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 28 % of the run time was spent communicating energies, +89: NOTE: 29 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.7 +89: Time: 0.002 0.001 192.6 89: (ns/day) (hour/ns) -89: Performance: 1812.472 0.013 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Performance: 1182.569 0.020 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324696,8 +324719,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -324714,6 +324735,8 @@ 89: 89: There were 5 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -324739,25 +324762,25 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.2%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 2.8%. +89: The balanceable part of the MD step is 35%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.0%. 89: 89: -89: NOTE: 11 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) +89: NOTE: 13 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, +89: you mighOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_Pt want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 28 % of the run time was spent communicating energies, +89: NOTE: 30 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.8 +89: Time: 0.002 0.001 191.1 89: (ns/day) (hour/ns) -89: Performance: 1801.870 0.013 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Performance: 1472.065 0.016 +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -324785,16 +324808,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -324810,6 +324823,16 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -324828,12 +324851,12 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.5%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 2.2%. +89: The balanceable part of the MD step is 34%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 11 % of the run time was spent in domain decomposition, +89: NOTE: 14 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: @@ -324841,14 +324864,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.8 -89: (ns/day) (hour/ns) -89: Performance: 1794.522 0.013 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Time: 0.002 0.001 190.2 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: (ns/day) (hour/ns) +89: Performance: 1650.970 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1391 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1227 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -324875,8 +324898,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -324885,6 +324906,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -324910,18 +324933,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 53%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 27 % of the run time was spent communicating energies, +89: NOTE: 25 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 192.2 +89: Time: 0.002 0.001 191.5 89: (ns/day) (hour/ns) -89: Performance: 1303.416 0.018 +89: Performance: 1388.303 0.017 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324947,6 +324970,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324956,14 +324987,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -324982,27 +325005,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. +89: Average load imbalance: 0.2%. 89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, -89: 4 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) -89: -89: NOTE: 26 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.9 +89: Time: 0.012 0.006 197.9 89: (ns/day) (hour/ns) -89: Performance: 1533.440 0.016 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 247.916 0.097 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 eriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325027,8 +325046,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325037,6 +325054,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325062,9 +325081,9 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 42%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: 89: NOTE: 10 % of the run time was spent in domain decomposition, @@ -325075,14 +325094,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.7 +89: Time: 0.002 0.001 188.7 89: (ns/day) (hour/ns) -89: Performance: 1722.039 0.014 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 1830.786 0.013 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325108,8 +325127,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325118,6 +325135,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325143,21 +325162,25 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 36%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 32 % of the run time was spent communicating energies, +89: NOTE: 15 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: +89: NOTE: 31 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.5 +89: Time: 0.002 0.001 190.7 89: (ns/day) (hour/ns) -89: Performance: 1663.003 0.014 +89: Performance: 1487.348 0.016 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -325187,21 +325210,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -325213,6 +325236,8 @@ 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. @@ -325220,22 +325245,24 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 32 % of the run time was spent communicating energies, +89: NOTE: 13 % of the run time was spent in domain decomposition, +89: 5 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: +89: NOTE: 30 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.8 +89: Time: 0.002 0.001 189.7 89: (ns/day) (hour/ns) -89: Performance: 1627.634 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 1641.075 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325264,21 +325291,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -325297,27 +325324,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 2.6%. +89: The balanceable part of the MD step is 38%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.0%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: NOTE: 18 % of the run time was spent in domain decomposition, +89: 3 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 31 % of the run time was spent communicating energies, +89: NOTE: 32 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.9 +89: Time: 0.002 0.001 191.8 89: (ns/day) (hour/ns) -89: Performance: 1655.406 0.014 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 1150.330 0.021 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1361 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1244 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -325344,14 +325371,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325360,7 +325379,15 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -325379,22 +325406,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.4%. +89: The balanceable part of the MD step is 47%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, -89: 4 % of the run time was spent in pair search, +89: NOTE: 14 % of the run time was spent in domain decomposition, +89: 3 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 25 % of the run time was spent communicating energies, +89: NOTE: 26 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.8 +89: Time: 0.002 0.001 192.1 89: (ns/day) (hour/ns) -89: Performance: 1370.086 0.018 +89: Performance: 1179.174 0.020 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325422,21 +325449,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -325455,27 +325482,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 46%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 47%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 12 % of the run time was spent in domain decomposition, +89: NOTE: 14 % of the run time was spent in domain decomposition, 89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 27 % of the run time was spent communicating energies, +89: NOTE: 26 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.2 -89: (ns/day) (hour/ns) -89: Performance: 1426.394 0.017 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Time: 0.002 0.001 191.0 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 eriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: (ns/day) (hour/ns) +89: Performance: 1459.683 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 eriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 eriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325500,8 +325527,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325510,6 +325535,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325528,34 +325555,34 @@ 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). 89: starting mdrun 'spc2' -89: 16 steps, 0.0 ps. +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 0.8%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, +89: NOTE: 17 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 29 % of the run time was spent communicating energies, +89: NOTE: 26 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.9 +89: Time: 0.002 0.001 190.1 89: (ns/day) (hour/ns) -89: Performance: 1705.119 0.014 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Performance: 1577.819 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325583,21 +325610,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -325616,12 +325643,12 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.8%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, +89: NOTE: 13 % of the run time was spent in domain decomposition, 89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: @@ -325629,12 +325656,12 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.6 +89: Time: 0.002 0.001 190.4 89: (ns/day) (hour/ns) -89: Performance: 1688.296 0.014 +89: Performance: 1500.936 0.016 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -325670,14 +325697,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -325697,25 +325724,25 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.1%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 43%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, +89: NOTE: 12 % of the run time was spent in domain decomposition, 89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 30 % of the run time was spent communicating energies, +89: NOTE: 31 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.2 -89: (ns/day) (hour/ns) -89: Performance: 1571.380 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Time: 0.002 0.001 190.9 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P (ns/day) (hour/ns) +89: Performance: 1393.799 0.017 +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -325778,28 +325805,24 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 43%, load imbalance is computed from this. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 10 % of the run time was spent in domain decomposition, +89: NOTE: 12 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 31 % of the run time was spent communicating energies, +89: NOTE: 30 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.0 +89: Time: 0.002 0.001 189.8 89: (ns/day) (hour/ns) -89: Performance: 1581.870 0.015 +89: Performance: 1657.856 0.014 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1359 ms) -89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325810,6 +325833,10 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1192 ms) +89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -325820,6 +325847,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325829,14 +325864,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -325857,9 +325884,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 193.0 +89: Time: 0.002 0.001 192.4 89: (ns/day) (hour/ns) -89: Performance: 1142.967 0.021 +89: Performance: 1257.521 0.019 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325880,8 +325907,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325890,6 +325915,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -325913,18 +325940,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.4 +89: Time: 0.002 0.001 190.9 89: (ns/day) (hour/ns) -89: Performance: 1648.981 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 1518.510 0.016 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 eriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 eriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325946,6 +325973,14 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325961,14 +325996,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -325985,18 +326012,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.4 +89: Time: 0.002 0.001 189.9 89: (ns/day) (hour/ns) -89: Performance: 1833.237 0.013 +89: Performance: 1678.407 0.014 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 eriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 eriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326062,12 +326089,12 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.7 +89: Time: 0.001 0.001 189.2 89: (ns/day) (hour/ns) -89: Performance: 1808.482 0.013 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 1909.374 0.013 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -326090,8 +326117,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326108,6 +326133,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326131,16 +326158,16 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.6 +89: Time: 0.002 0.001 189.4 89: (ns/day) (hour/ns) -89: Performance: 1727.834 0.014 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 1626.989 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -326165,6 +326192,9 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326180,9 +326210,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -326204,18 +326231,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: -89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.8 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Core t (s) Wall t (s) (%) +89: Time: 0.002 0.001 190.0 89: (ns/day) (hour/ns) -89: Performance: 1701.117 0.014 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 1632.162 0.015 +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1322 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1214 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -326237,8 +326264,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326247,6 +326272,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326270,13 +326297,10 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, -89: you might want to increase some nst* mdp options -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.7 +89: Time: 0.011 0.006 197.7 89: (ns/day) (hour/ns) -89: Performance: 1373.293 0.017 +89: Performance: 256.254 0.094 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326299,21 +326323,21 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -326330,18 +326354,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.9 +89: Time: 0.002 0.001 191.2 89: (ns/day) (hour/ns) -89: Performance: 1613.777 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Performance: 1381.919 0.017 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 eriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326361,8 +326385,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326371,6 +326393,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326394,18 +326418,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.8 +89: Time: 0.002 0.001 189.5 89: (ns/day) (hour/ns) -89: Performance: 1789.310 0.013 +89: Performance: 1643.482 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326426,8 +326450,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326436,6 +326458,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326449,6 +326473,8 @@ 89: Using 2 MPI processes 89: Using 1 OpenMP thread per MPI process 89: +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. @@ -326463,12 +326489,10 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.3 +89: Time: 0.002 0.001 188.5 89: (ns/day) (hour/ns) -89: Performance: 1702.292 0.014 +89: Performance: 1728.804 0.014 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -326493,6 +326517,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326501,12 +326531,6 @@ 89: 89: There were 3 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -326524,16 +326548,20 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PNOTE: 0 % of the run time was spent in domain decomposition, +89: 17 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: +89: NOTE: 23 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.9 +89: Time: 0.012 0.006 198.1 89: (ns/day) (hour/ns) -89: Performance: 1661.433 0.014 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Performance: 234.390 0.102 +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -326556,8 +326584,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326566,6 +326592,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326589,18 +326617,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.8 +89: Time: 0.002 0.001 189.5 89: (ns/day) (hour/ns) -89: Performance: 1673.847 0.014 +89: Performance: 1578.223 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1322 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1267 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -326622,8 +326650,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326632,6 +326658,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326655,13 +326683,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.6 +89: Time: 0.002 0.001 191.4 89: (ns/day) (hour/ns) -89: Performance: 1358.605 0.018 +89: Performance: 1418.185 0.017 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326684,14 +326712,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326699,6 +326719,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -326715,18 +326743,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.3 +89: Time: 0.002 0.001 190.9 89: (ns/day) (hour/ns) -89: Performance: 1573.989 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Performance: 1439.391 0.017 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 eriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326746,8 +326774,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326756,6 +326782,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326779,18 +326807,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.0 +89: Time: 0.002 0.001 189.5 89: (ns/day) (hour/ns) -89: Performance: 1785.421 0.013 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Performance: 1633.893 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 eriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326811,8 +326839,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326821,6 +326847,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326844,17 +326872,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, -89: you might want to increase some nst* mdp options +89: NOTE: 14 % of the run time was spent in domain decomposition, +89: 2 % of the run time was spent in pair search, +89: you mighOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: t want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.3 +89: Time: 0.002 0.001 191.9 89: (ns/day) (hour/ns) -89: Performance: 1699.709 0.014 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Performance: 1188.960 0.020 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326866,8 +326895,8 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 +89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -326876,8 +326905,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326886,6 +326913,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326909,16 +326938,16 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.6 +89: Time: 0.002 0.001 188.8 89: (ns/day) (hour/ns) -89: Performance: 1620.569 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Performance: 1828.341 0.013 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -326941,14 +326970,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -326958,6 +326979,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -326978,14 +327007,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.6 +89: Time: 0.002 0.001 188.5 89: (ns/day) (hour/ns) -89: Performance: 1660.314 0.014 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Performance: 1840.357 0.013 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1332 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1218 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -327009,6 +327038,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327017,12 +327052,6 @@ 89: 89: There were 3 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327046,7 +327075,7 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 192.7 89: (ns/day) (hour/ns) -89: Performance: 1271.799 0.019 +89: Performance: 1480.556 0.016 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327067,8 +327096,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327077,6 +327104,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -327100,18 +327129,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.2 +89: Time: 0.002 0.001 192.3 89: (ns/day) (hour/ns) -89: Performance: 1537.842 0.016 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 1476.829 0.016 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327137,16 +327166,6 @@ 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. @@ -327156,6 +327175,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327173,14 +327202,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.1 +89: Time: 0.002 0.001 191.7 89: (ns/day) (hour/ns) -89: Performance: 1806.096 0.013 +89: Performance: 1479.845 0.016 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Reading energy frame 0 time 0.000 eriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327203,12 +327232,20 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -327218,14 +327255,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327243,9 +327272,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.6 +89: Time: 0.002 0.001 190.9 89: (ns/day) (hour/ns) -89: Performance: 1697.367 0.014 +89: Performance: 1585.330 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -327313,9 +327342,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.8 +89: Time: 0.002 0.001 191.0 89: (ns/day) (hour/ns) -89: Performance: 1654.073 0.015 +89: Performance: 1583.700 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -327343,6 +327372,14 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327358,14 +327395,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327383,14 +327412,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.8 +89: Time: 0.002 0.001 191.5 89: (ns/day) (hour/ns) -89: Performance: 1734.646 0.014 +89: Performance: 1600.986 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: eriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1337 ms) +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1232 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -327414,6 +327443,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327422,12 +327457,6 @@ 89: 89: There were 3 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327445,13 +327474,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 192.3 +89: Time: 0.002 0.001 192.6 89: (ns/day) (hour/ns) -89: Performance: 1348.789 0.018 +89: Performance: 1248.094 0.019 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327474,14 +327503,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -327489,6 +327510,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327505,18 +327534,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.9 +89: Time: 0.002 0.001 192.1 89: (ns/day) (hour/ns) -89: Performance: 1510.135 0.016 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 1382.539 0.017 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 eriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 eriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327569,18 +327598,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.5 +89: Time: 0.002 0.001 191.3 89: (ns/day) (hour/ns) -89: Performance: 1575.801 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 1662.105 0.014 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327601,8 +327630,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327611,6 +327638,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -327634,16 +327663,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, -89: you might want to increase some nst* mdp options -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.3 +89: Time: 0.006 0.003 196.1 89: (ns/day) (hour/ns) -89: Performance: 1625.058 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 472.167 0.051 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -327699,13 +327725,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.3 +89: Time: 0.002 0.001 189.7 89: (ns/day) (hour/ns) -89: Performance: 1623.345 0.015 +89: Performance: 1579.639 0.015 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file @@ -327764,18 +327790,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 10 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.8 +89: Time: 0.002 0.001 190.4 89: (ns/day) (hour/ns) -89: Performance: 1520.008 0.016 +89: Performance: 1444.962 0.017 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1337 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1509 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -327797,8 +327823,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327807,6 +327831,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -327834,9 +327860,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 192.6 +89: Time: 0.002 0.001 192.0 89: (ns/day) (hour/ns) -89: Performance: 1317.070 0.018 +89: Performance: 1213.910 0.020 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327865,14 +327891,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327890,18 +327916,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.4 +89: Time: 0.002 0.001 190.3 89: (ns/day) (hour/ns) -89: Performance: 1497.835 0.016 +89: Performance: 1368.261 0.018 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 eriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 eriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327923,20 +327949,20 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might p +89: roduce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327949,7 +327975,9 @@ 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. 89: Consider using -pin on (and -pinoffset in case you run multiple jobs). -89: starting mdrun 'spc2' +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. @@ -327958,14 +327986,12 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.3 +89: Time: 0.002 0.001 189.6 89: (ns/day) (hour/ns) -89: Performance: 1669.311 0.014 +89: Performance: 1722.520 0.014 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327986,8 +328012,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327996,6 +328020,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328019,17 +328045,17 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PNOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.1 +89: Time: 0.002 0.001 190.0 89: (ns/day) (hour/ns) -89: Performance: 1583.090 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Performance: 1419.655 0.017 +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328053,6 +328079,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328061,12 +328093,6 @@ 89: 89: There were 3 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328078,23 +328104,23 @@ 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. -89: Consider using -pin on (and -pinoffset in case you run multiple jobs). +89: Consider using -pin on (and -pinoffset in casOpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: e you run multiple jobs). 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.3 +89: Time: 0.002 0.001 190.0 89: (ns/day) (hour/ns) -89: Performance: 1596.629 0.015 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 1682.303 0.014 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328116,8 +328142,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328126,6 +328150,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328149,18 +328175,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.0 +89: Time: 0.002 0.001 190.7 89: (ns/day) (hour/ns) -89: Performance: 1516.827 0.016 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 1469.607 0.016 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1339 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1261 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -328195,13 +328221,13 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: +89: This run will generate roughly 0 Mb of data 89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328231,9 +328257,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 188.5 +89: Time: 0.003 0.001 189.0 89: (ns/day) (hour/ns) -89: Performance: 927.730 0.026 +89: Performance: 979.349 0.025 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328267,14 +328293,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -328294,23 +328320,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.4%. -89: The balanceable part of the MD step is 60%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 57%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: NOTE: 9 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.9 +89: Time: 0.003 0.001 188.5 89: (ns/day) (hour/ns) -89: Performance: 1029.511 0.023 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Performance: 1101.483 0.022 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328343,14 +328369,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. @@ -328378,23 +328404,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 51%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. -89: +89: Average load imbalance: 0.7%. +89: The Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: -89: NOTE: 6 % of the run time was spent communicating energies, -89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 186.5 +89: Time: 0.003 0.002 174.3 89: (ns/day) (hour/ns) -89: Performance: 1152.267 0.021 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Performance: 913.493 0.026 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328463,15 +328486,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. +89: Average load imbalance: 0.9%. 89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 186.1 +89: Time: 0.003 0.001 182.2 89: (ns/day) (hour/ns) -89: Performance: 1179.851 0.020 +89: Performance: 1039.850 0.023 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file @@ -328502,12 +328525,22 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -328517,16 +328550,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -328545,18 +328568,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 44%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.8 +89: Time: 0.003 0.001 183.7 89: (ns/day) (hour/ns) -89: Performance: 1158.224 0.021 +89: Performance: 1067.509 0.022 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -328590,15 +328613,15 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). @@ -328627,20 +328650,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. +89: Average load imbalance: 1.7%. 89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.6 +89: Time: 0.002 0.001 187.0 89: (ns/day) (hour/ns) -89: Performance: 1148.079 0.021 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Performance: 1179.061 0.020 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1343 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1211 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -328681,9 +328704,9 @@ 89: 89: 89: -89: There were 4 NOTEs -89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -328702,18 +328725,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. -89: The balanceable part of the MD step is 59%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 56%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 188.4 +89: Time: 0.003 0.002 185.1 89: (ns/day) (hour/ns) -89: Performance: 911.061 0.026 +89: Performance: 827.481 0.029 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328774,23 +328797,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 59%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 0.1%. +89: The balanceable part of the MD step is 57%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 187.8 +89: Time: 0.003 0.002 184.3 89: (ns/day) (hour/ns) -89: Performance: 1032.185 0.023 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Performance: 948.367 0.025 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 eriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 eriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328823,13 +328846,13 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: +89: This run will generate roughly 0 Mb of data 89: 89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) @@ -328850,23 +328873,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. -89: The balanceable part of the MD step is 53%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 50%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 187.6 +89: Time: 0.003 0.001 183.5 89: (ns/day) (hour/ns) -89: Performance: 1073.555 0.022 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Performance: 982.864 0.024 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 eriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328892,6 +328915,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -328901,14 +328932,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -328932,16 +328955,16 @@ 89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 10 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.5 +89: Time: 0.003 0.002 182.9 89: (ns/day) (hour/ns) -89: Performance: 1025.569 0.023 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Performance: 962.818 0.025 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -328969,6 +328992,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -328978,14 +329009,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -329005,20 +329028,20 @@ 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 53%, load imbalance is computed from this. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.7 +89: Time: 0.003 0.001 182.9 89: (ns/day) (hour/ns) -89: Performance: 1047.898 0.023 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Performance: 984.435 0.024 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -329046,8 +329069,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329056,6 +329077,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -329081,23 +329104,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. -89: The balanceable part of the MD step is 53%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.0%. +89: The balanceable part of the MD step is 50%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.9 +89: Time: 0.003 0.002 183.0 89: (ns/day) (hour/ns) -89: Performance: 1062.904 0.023 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Performance: 964.175 0.025 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1337 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1235 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -329119,8 +329142,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329129,6 +329150,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -329156,9 +329179,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 186.7 +89: Time: 0.003 0.002 183.4 89: (ns/day) (hour/ns) -89: Performance: 970.019 0.025 +89: Performance: 881.912 0.027 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329212,18 +329235,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.9 +89: Time: 0.003 0.001 182.3 89: (ns/day) (hour/ns) -89: Performance: 1040.993 0.023 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Performance: 984.986 0.024 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 eriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 eriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329245,11 +329268,19 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). @@ -329260,14 +329291,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329284,18 +329307,16 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.5 +89: Time: 0.003 0.002 170.6 89: (ns/day) (hour/ns) -89: Performance: 1159.314 0.021 +89: Performance: 920.935 0.026 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329306,8 +329327,10 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Generating 1-4 interactions: fudge = 0.5 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -329316,8 +329339,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329334,6 +329355,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -329357,16 +329380,16 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 183.0 +89: Time: 0.003 0.001 180.9 89: (ns/day) (hour/ns) -89: Performance: 1095.801 0.022 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Performance: 1052.733 0.023 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -329391,6 +329414,14 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329406,14 +329437,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329430,16 +329453,16 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 184.0 +89: Time: 0.003 0.001 180.3 89: (ns/day) (hour/ns) -89: Performance: 1130.695 0.021 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Performance: 1054.355 0.023 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -329462,16 +329485,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329487,6 +329500,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329497,24 +329520,24 @@ 89: NOTE: The number of threads is not equal to the number of (logical) cpus 89: and the -pin option is set to auto: will not pin threads to cpus. 89: This can lead to significant performance degradation. -89: Consider using -pin on (and -pinoffset in case you run multiple jobs). +89: Consider using -pin on (and -pinoffset in case you run multiple jobs).Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: 89: starting mdrun 'spc2' 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 184.6 +89: Time: 0.002 0.001 185.5 89: (ns/day) (hour/ns) -89: Performance: 1114.838 0.022 +89: Performance: 1134.548 0.021 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1345 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1208 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -329536,8 +329559,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329546,6 +329567,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -329573,9 +329596,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 187.0 +89: Time: 0.003 0.002 183.5 89: (ns/day) (hour/ns) -89: Performance: 940.836 0.026 +89: Performance: 871.309 0.028 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329598,14 +329621,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -329613,6 +329628,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329629,18 +329652,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 184.9 +89: Time: 0.003 0.001 186.7 89: (ns/day) (hour/ns) -89: Performance: 985.853 0.024 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 1046.830 0.023 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329668,14 +329691,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329693,18 +329716,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.9 +89: Time: 0.003 0.001 181.0 89: (ns/day) (hour/ns) -89: Performance: 1105.237 0.022 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 1054.084 0.023 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329725,8 +329748,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329735,6 +329756,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -329758,16 +329781,16 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 185.6 +89: Time: 0.003 0.002 179.0 89: (ns/day) (hour/ns) -89: Performance: 1044.965 0.023 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 966.519 0.025 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -329790,8 +329813,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329800,6 +329821,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -329823,16 +329846,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, -89: you might want to increase some nst* mdp options -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.1 +89: Time: 0.004 0.003 139.3 89: (ns/day) (hour/ns) -89: Performance: 1095.606 0.022 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 482.408 0.050 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -329855,6 +329875,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329864,14 +329892,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329888,24 +329908,24 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 185.1 +89: Time: 0.003 0.002 182.1 89: (ns/day) (hour/ns) -89: Performance: 1060.800 0.023 -89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 903.976 0.027 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1351 ms) -89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17482 ms total) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1218 ms) +89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (16245 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 13 tests from 1 test suite ran. (17493 ms total) +89: [==========] 13 tests from 1 test suite ran. (16255 ms total) 89: [ PASSED ] 13 tests. -89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 17.67 sec +89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 16.46 sec test 90 Start 90: MdrunFEPTests @@ -329972,9 +329992,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.011 0.006 198.2 +90: Time: 0.085 0.042 199.8 90: (ns/day) (hour/ns) -90: Performance: 256.531 0.094 +90: Performance: 34.720 0.691 90: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 90: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 90: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -329994,10 +330014,10 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.006 0.003 193.8 +90: Time: 0.019 0.009 198.0 90: (ns/day) (hour/ns) -90: Performance: 253.103 0.095 -90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (49 ms) +90: Performance: 83.163 0.289 +90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (83 ms) 90: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -330054,12 +330074,15 @@ 90: 90: Writing final coordinates. 90: +90: NOTE: 16 % of the run time was spent in pair search, +90: you might want to increase nstlist (this has no effect on accuracy) +90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.003 0.001 195.5 +90: Time: 0.041 0.021 199.6 90: (ns/day) (hour/ns) -90: Performance: 118.292 0.203 -90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (19 ms) -90: [----------] 2 tests from ExpandedEnsembleTest (68 ms total) +90: Performance: 8.329 2.881 +90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (38 ms) +90: [----------] 2 tests from ExpandedEnsembleTest (122 ms total) 90: 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -330106,7 +330129,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 1878130627 +90: Setting the LD random seed to -554324601 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -330147,12 +330170,12 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.091 0.046 199.8 +90: Time: 0.089 0.045 199.8 90: (ns/day) (hour/ns) -90: Performance: 39.667 0.605 +90: Performance: 40.546 0.592 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9778 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9893 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -330197,7 +330220,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 1852419057 +90: Setting the LD random seed to -823099397 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -330238,11 +330261,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.090 0.045 199.8 +90: Time: 0.041 0.020 199.5 90: (ns/day) (hour/ns) -90: Performance: 40.302 0.596 +90: Performance: 89.036 0.270 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (121 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (102 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -330295,7 +330318,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -268632343 +90: Setting the LD random seed to 2146434223 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -330336,11 +330359,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.066 0.033 199.7 +90: Time: 0.049 0.025 199.6 90: (ns/day) (hour/ns) -90: Performance: 55.171 0.435 +90: Performance: 74.041 0.324 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (108 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (103 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -330379,7 +330402,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -9591105 +90: Setting the LD random seed to -84414997 90: 90: Generated 171 of the 171 non-bonded parameter combinations 90: @@ -330465,11 +330488,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.080 0.040 199.7 +90: Time: 0.051 0.025 199.6 90: (ns/day) (hour/ns) -90: Performance: 45.561 0.527 +90: Performance: 71.314 0.337 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12211 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12252 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -330508,7 +330531,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to 1873947593 +90: Setting the LD random seed to -140908546 90: 90: Generated 190 of the 190 non-bonded parameter combinations 90: @@ -330598,11 +330621,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.077 0.038 199.8 +90: Time: 0.033 0.016 199.4 90: (ns/day) (hour/ns) -90: Performance: 47.343 0.507 +90: Performance: 110.051 0.218 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (54 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (32 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -330652,7 +330675,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 100 steps, 0.1 ps. -90: Setting the LD random seed to -1091699729 +90: Setting the LD random seed to -425730567 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -330693,11 +330716,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.284 0.142 199.9 +90: Time: 1.248 0.624 200.0 90: (ns/day) (hour/ns) -90: Performance: 61.444 0.391 +90: Performance: 13.983 1.716 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (220 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (713 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -330797,7 +330820,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1107381523 +90: Setting the LD random seed to -71651329 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -330836,11 +330859,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.124 0.062 199.8 +90: Time: 0.490 0.245 200.0 90: (ns/day) (hour/ns) -90: Performance: 29.272 0.820 +90: Performance: 7.404 3.242 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (138 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (322 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -330946,7 +330969,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -606077461 +90: Setting the LD random seed to -1141379143 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -330985,11 +331008,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.126 0.063 199.8 +90: Time: 0.714 0.357 200.0 90: (ns/day) (hour/ns) -90: Performance: 28.754 0.835 +90: Performance: 5.082 4.723 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (140 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (456 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -331029,7 +331052,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -100938441 +90: Setting the LD random seed to -1147281413 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331068,11 +331091,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.037 0.019 199.5 +90: Time: 0.072 0.036 199.7 90: (ns/day) (hour/ns) -90: Performance: 97.588 0.246 +90: Performance: 50.270 0.477 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (91 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (115 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -331109,12 +331132,16 @@ 90: 90: Writing final coordinates. 90: +90: NOTE: 34 % of the run time was spent in domain decomposition, +90: 1 % of the run time was spent in pair search, +90: you might want to increase nstlist (this has no effect on accuracy) +90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.036 0.018 199.4 +90: Time: 0.036 0.018 199.3 90: (ns/day) (hour/ns) -90: Performance: 99.358 0.242 +90: Performance: 99.424 0.241 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -134220044 +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 2071964695 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331149,7 +331176,7 @@ 90: Estimate for the relative computational load of the PME mesh part: 0.90 90: 90: This run will generate roughly 0 Mb of data -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (90 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (92 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -331197,7 +331224,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -172238145 +90: Setting the LD random seed to 402194426 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331236,11 +331263,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.089 0.045 199.8 +90: Time: 0.447 0.223 200.0 90: (ns/day) (hour/ns) -90: Performance: 40.651 0.590 +90: Performance: 8.123 2.955 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (119 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (297 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -331288,7 +331315,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1147423685 +90: Setting the LD random seed to 2096881661 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331327,17 +331354,17 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.041 0.021 199.5 +90: Time: 0.020 0.010 199.1 90: (ns/day) (hour/ns) -90: Performance: 88.023 0.273 +90: Performance: 181.722 0.132 90: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (93 ms) -90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23169 ms total) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (82 ms) +90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (24464 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 14 tests from 2 test suites ran. (23250 ms total) +90: [==========] 14 tests from 2 test suites ran. (24595 ms total) 90: [ PASSED ] 14 tests. -90/96 Test #90: MdrunFEPTests ................................ Passed 23.34 sec +90/96 Test #90: MdrunFEPTests ................................ Passed 24.68 sec test 91 Start 91: MdrunPullTests @@ -331395,15 +331422,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 18 % of the run time was spent in pair search, +91: NOTE: 10 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.036 0.018 199.5 +91: Time: 0.182 0.091 199.9 91: (ns/day) (hour/ns) -91: Performance: 100.328 0.239 +91: Performance: 19.903 1.206 91: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (280 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (317 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -331452,15 +331479,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 17 % of the run time was spent in pair search, +91: NOTE: 10 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.035 0.018 199.5 +91: Time: 0.182 0.091 199.9 91: (ns/day) (hour/ns) -91: Performance: 102.444 0.234 +91: Performance: 19.900 1.206 91: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (240 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (301 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -331512,15 +331539,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 18 % of the run time was spent in pair search, +91: NOTE: 13 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.036 0.018 199.5 +91: Time: 0.017 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 101.865 0.236 +91: Performance: 212.331 0.113 91: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (243 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (219 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -331571,21 +331598,21 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 17 % of the run time was spent in pair search, +91: NOTE: 10 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.035 0.018 199.4 +91: Time: 0.183 0.091 199.9 91: (ns/day) (hour/ns) -91: Performance: 102.547 0.234 +91: Performance: 19.831 1.210 91: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (244 ms) -91: [----------] 4 tests from PullTest/PullIntegrationTest (1008 ms total) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (299 ms) +91: [----------] 4 tests from PullTest/PullIntegrationTest (1138 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 4 tests from 1 test suite ran. (1014 ms total) +91: [==========] 4 tests from 1 test suite ran. (1143 ms total) 91: [ PASSED ] 4 tests. -91/96 Test #91: MdrunPullTests ............................... Passed 1.11 sec +91/96 Test #91: MdrunPullTests ............................... Passed 1.22 sec test 92 Start 92: MdrunRotationTests @@ -331628,7 +331655,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1124073571 +92: Setting the LD random seed to -240830218 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -331647,13 +331674,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 196.4 +92: Time: 0.003 0.002 195.5 92: (ns/day) (hour/ns) -92: Performance: 2523.322 0.010 +92: Performance: 2723.539 0.009 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (8 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (14 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 92: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -331686,7 +331713,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1141160002 +92: Setting the LD random seed to -178258945 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -331704,17 +331731,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 10 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.1 +92: Time: 0.002 0.001 193.0 92: (ns/day) (hour/ns) -92: Performance: 5221.438 0.005 +92: Performance: 4643.708 0.005 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (6 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (11 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 92: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -331747,7 +331771,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1166673922 +92: Setting the LD random seed to -6296065 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -331765,17 +331789,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 10 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.0 +92: Time: 0.002 0.001 193.6 92: (ns/day) (hour/ns) -92: Performance: 5117.917 0.005 +92: Performance: 4169.987 0.006 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (6 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (8 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 92: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -331808,7 +331829,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -2419285 +92: Setting the LD random seed to 2096831965 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -331826,17 +331847,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 10 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.1 +92: Time: 0.009 0.004 197.1 92: (ns/day) (hour/ns) -92: Performance: 5087.519 0.005 +92: Performance: 1030.919 0.023 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (6 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (16 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 92: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -331869,7 +331887,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -137641997 +92: Setting the LD random seed to -527688 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -331887,13 +331905,10 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 11 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.7 +92: Time: 0.002 0.001 192.0 92: (ns/day) (hour/ns) -92: Performance: 5345.864 0.004 +92: Performance: 5687.947 0.004 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -331930,7 +331945,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -75546626 +92: Setting the LD random seed to 2075589311 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -331948,17 +331963,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 11 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.4 +92: Time: 0.002 0.001 193.1 92: (ns/day) (hour/ns) -92: Performance: 5186.944 0.005 +92: Performance: 4559.441 0.005 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (6 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 92: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -331991,7 +332003,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -50758679 +92: Setting the LD random seed to -1277493249 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332009,17 +332021,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 10 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.0 +92: Time: 0.002 0.001 193.7 92: (ns/day) (hour/ns) -92: Performance: 5347.381 0.004 +92: Performance: 4432.879 0.005 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 92: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332052,7 +332061,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 2012479103 +92: Setting the LD random seed to -1629585459 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332070,14 +332079,17 @@ 92: 92: Writing final coordinates. 92: +92: NOTE: 19 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) +92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.6 +92: Time: 0.179 0.090 199.9 92: (ns/day) (hour/ns) -92: Performance: 5072.455 0.005 +92: Performance: 50.100 0.479 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (6 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (103 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 92: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332110,7 +332122,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -68222997 +92: Setting the LD random seed to -268713986 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332128,14 +332140,17 @@ 92: 92: Writing final coordinates. 92: +92: NOTE: 19 % of the run time was spent in pair search, +92: you might want to increase nstlist (this has no effect on accuracy) +92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.004 0.002 189.4 +92: Time: 0.178 0.089 199.9 92: (ns/day) (hour/ns) -92: Performance: 1993.670 0.012 +92: Performance: 50.420 0.476 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (98 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 92: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332168,7 +332183,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -537067537 +92: Setting the LD random seed to -512238465 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332187,13 +332202,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 196.4 +92: Time: 0.011 0.006 198.0 92: (ns/day) (hour/ns) -92: Performance: 2769.572 0.009 +92: Performance: 787.931 0.030 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (18 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 92: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332226,7 +332241,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -677381125 +92: Setting the LD random seed to -1613327016 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332245,9 +332260,9 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 196.0 +92: Time: 0.003 0.002 196.2 92: (ns/day) (hour/ns) -92: Performance: 2639.609 0.009 +92: Performance: 2850.426 0.008 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -332284,7 +332299,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -36706637 +92: Setting the LD random seed to -273287243 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332303,19 +332318,19 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 196.2 +92: Time: 0.004 0.002 196.5 92: (ns/day) (hour/ns) -92: Performance: 2716.864 0.009 +92: Performance: 2270.108 0.011 92: Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms) -92: [----------] 12 tests from RotationWorks/RotationTest (83 ms total) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (8 ms) +92: [----------] 12 tests from RotationWorks/RotationTest (311 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 12 tests from 1 test suite ran. (87 ms total) +92: [==========] 12 tests from 1 test suite ran. (316 ms total) 92: [ PASSED ] 12 tests. -92/96 Test #92: MdrunRotationTests ........................... Passed 0.16 sec +92/96 Test #92: MdrunRotationTests ........................... Passed 0.39 sec test 93 Start 93: MdrunSimulatorComparison @@ -332328,23 +332343,13 @@ 93: 93: YOU HAVE 82 DISABLED TESTS 93: -93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.09 sec +93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.08 sec test 94 Start 94: MdrunVirtualSiteTests 94: Test command: /usr/bin/mpiexec "-n" "2" "/build/reproducible-path/gromacs-2025.3/build/mpi/bin/mdrun-vsites-test" "--gtest_output=xml:/build/reproducible-path/gromacs-2025.3/build/mpi/Testing/Temporary/MdrunVirtualSiteTests.xml" 94: Working Directory: /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests 94: Test timeout computed to be: 600 -94: -94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: -94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -94: that with the Verlet scheme, nstlist has no effect on the accuracy of -94: your simulation. -94: -94: -94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: -94: Setting nstcalcenergy (100) equal to nstenergy (4) -94: 94: [==========] Running 37 tests from 2 test suites. 94: [----------] Global test environment set-up. 94: [----------] 1 test from VirtualSiteVelocityTest @@ -332354,19 +332359,16 @@ 94: 94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 -94: Generated 3 of the 6 non-bonded parameter combinations 94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: +94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +94: that with the Verlet scheme, nstlist has no effect on the accuracy of +94: your simulation. 94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: -94: Cleaning up constraints and constant bonded interactions with virtual sites +94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: +94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: This run will generate roughly 0 Mb of data -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (11 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -332374,8 +332376,6 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: This run will generate roughly 0 Mb of data 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: @@ -332411,26 +332411,32 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 3.1%. -94: The balanceable part of the MD step is 43%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.3%. +94: Average load imbalance: 8.9%. +94: The balanceable part of the MD step is 38%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 3.4%. 94: 94: -94: NOTE: 38 % of the run time was spent communicating energies, +94: NOTE: 40 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.004 0.002 194.6 +94: Time: 0.003 0.002 194.5 94: (ns/day) (hour/ns) -94: Performance: 395.572 0.061 +94: Performance: 471.246 0.051 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: trr version: GMX_trn_file (single precision) +94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: trr version: GMX_trn_file (single precision) -94: trr version: GMX_trn_file (single precision) 94: +94: Reading virtual site types... 94: +94: This run will generate roughly 0 Mb of data +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (20 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -332456,6 +332462,15 @@ 94: 94: There were 4 NOTEs 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites +94: +94: This run will generate roughly 0 Mb of data 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: @@ -332466,7 +332481,14 @@ 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. -94: Consider using -pin on (and -pinoffset in case you run multiple jobs). +94: Consider using -pin on (and -pinoffset in casReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (7 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 +94: Reading virtual site types... +94: e you run multiple jobs). 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: @@ -332475,33 +332497,22 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 3.6%. -94: The balanceable part of the MD step is 41%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.5%. +94: Average load imbalance: 6.9%. +94: The balanceable part of the MD step is 36%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.5%. 94: 94: -94: NOTE: 12 % of the run time was spent in domain decomposition, -94: 4 % of the run time was spent in pair search, -94: you might want to increase nstlist (this has no effect on accuracy) -94: -94: NOTE: 27 % of the run time was spent communicating energies, +94: NOTE: 30 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Time: 0.002 0.001 189.5 -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp (ns/day) (hour/ns) -94: Performance: 712.349 0.034 -94: ectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Time: 0.002 0.001 188.6 +94: (ns/day) (hour/ns) +94: Performance: 922.107 0.026 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: 94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (13 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 -94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -332526,15 +332537,6 @@ 94: 94: 94: There were 4 NOTEs -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -332547,6 +332549,15 @@ 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. 94: Consider using -pin on (and -pinoffset in case you run multiple jobs). +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites +94: +94: This run will generate roughly 0 Mb of data 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: @@ -332555,12 +332566,12 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 5.1%. -94: The balanceable part of the MD step is 39%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.0%. +94: Average load imbalance: 8.1%. +94: The balanceable part of the MD step is 32%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.6%. 94: 94: -94: NOTE: 10 % of the run time was spent in domain decomposition, +94: NOTE: 12 % of the run time was spent in domain decomposition, 94: 4 % of the run time was spent in pair search, 94: you might want to increase nstlist (this has no effect on accuracy) 94: @@ -332568,12 +332579,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.1 +94: Time: 0.002 0.001 188.8 94: (ns/day) (hour/ns) -94: Performance: 766.058 0.031 -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: +94: Performance: 892.703 0.027 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: @@ -332587,8 +332595,24 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (10 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: Reading virtual site types... +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -332602,19 +332626,6 @@ 94: 94: 94: There were 4 NOTEs -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (13 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -332641,22 +332652,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 33 % of the run time was spent communicating energies, +94: NOTE: 32 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.003 0.002 189.8 +94: Time: 0.002 0.001 190.2 94: (ns/day) (hour/ns) -94: Performance: 504.640 0.048 +94: Performance: 963.655 0.025 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (8 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -332685,22 +332696,22 @@ 94: error significantly. 94: 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: +94: pectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: -94: -94: There were 4 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: +94: There were 4 NOTEs +94: 94: This run will generate roughly 0 Mb of data +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -332718,26 +332729,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 10 % of the run time was spent in domain decomposition, -94: 2 % of the run time was spent in pair search, -94: you mighReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: t want to increase nstlist (this has no effect on accuracy) -94: Reading virtual site types... -94: -94: -94: NOTE: 31 % of the run time was spent communicating energies, +94: NOTE: 30 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.003 0.001 189.6 +94: Time: 0.002 0.001 186.1 94: (ns/day) (hour/ns) -94: Performance: 582.669 0.041 +94: Performance: 876.391 0.027 +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (18 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (10 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -332750,15 +332757,6 @@ 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: 94: Number of degrees of freedom in T-Coupling group System is 45.00 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -332774,6 +332772,15 @@ 94: 94: There were 4 NOTEs 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites +94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -332803,19 +332810,22 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.2 +94: Time: 0.002 0.001 187.2 94: (ns/day) (hour/ns) -94: Performance: 692.240 0.035 +94: Performance: 804.810 0.030 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: 94: Reading virtual site types... -94: Reading virtual site types... -94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (13 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -332831,16 +332841,13 @@ 94: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 94: 1 94: -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -332860,10 +332867,9 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: This run will generate roughly 0 Mb of data -94: Reading virtual site types... -94: 94: There were 5 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -332886,18 +332892,19 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 188.8 +94: Time: 0.001 0.001 188.6 94: (ns/day) (hour/ns) -94: Performance: 924.852 0.026 +94: Performance: 1074.803 0.022 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp -94: ectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (11 ms) +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (8 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 +94: Reading virtual site types... 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -332930,21 +332937,21 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 5 NOTEs +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -332963,27 +332970,23 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 10 % of the run time was spent in domain decomposition, -94: 2 % of the run time was spent in pair search, -94: you might want to increase nstlist (this has no effect on accuracy) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: -94: NOTE: 31 % of the run time was spent communicating energies, +94: NOTE: 29 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options -94: Reading virtual site types... 94: 94: Core t (s) Wall t (s) (%) -94: -94: Time: 0.002 0.001 189.5 +94: Time: 0.001 0.001 187.8 94: (ns/day) (hour/ns) -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (12 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 -94: Performance: 759.900 0.032 +94: Performance: 1016.833 0.024 +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (9 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 +94: Reading virtual site types... 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -332999,6 +333002,13 @@ 94: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 94: 1 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -333015,16 +333025,6 @@ 94: 94: There were 5 NOTEs 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 -94: -94: Update groups can not be used for this system because an incompatible virtual site type is used -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -333035,6 +333035,9 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 +94: +94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes 94: Using 1 OpenMP thread per MPI process @@ -333049,22 +333052,18 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 25 % of the run time was spent communicating energies, +94: NOTE: 31 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 135.0 +94: Time: 0.002 0.001 186.7 94: (ns/day) (hour/ns) -94: Performance: 560.634 0.043 +94: Performance: 806.202 0.030 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: -94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: ectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (10 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 94: 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -333076,6 +333075,17 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (9 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: @@ -333092,15 +333102,6 @@ 94: 94: There were 4 NOTEs 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: This run will generate roughly 0 Mb of data 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: @@ -333120,32 +333121,34 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 6.4%. -94: The balanceable part of the MD step is 37%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.3%. +94: Average load imbalance: 6.2%. +94: The balanceable part of the MD step is 38%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.4%. 94: 94: 94: NOTE: 12 % of the run time was spent in domain decomposition, -94: 3 % of the run time was spent in pair search, +94: 4 % of the run time was spent in pair search, 94: you might want to increase nstlist (this has no effect on accuracy) 94: -94: NOTE: 30 % of the run time was spent communicating energies, +94: NOTE: 28 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp Time: 0.002 0.001 190.8 +94: Time: 0.002 0.001 190.3 94: (ns/day) (hour/ns) -94: Performance: 785.428 0.031 -94: ectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Performance: 923.020 0.026 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (7 ms) +94: +94: This run will generate roughly 0 Mb of data +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (5 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 +94: Reading virtual site types... 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333176,9 +333179,9 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333199,30 +333202,25 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 6.5%. -94: The balanceable part of the MD step is 42%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.8%. +94: Average load imbalance: 6.6%. +94: The balanceable part of the MD step is 40%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.7%. 94: 94: -94: NOTE: 30 % of the run time was spent communicating energies, +94: NOTE: 18 % of the run time was spent in domain decomposition, +94: 3 % of the run time was spent in pair search, +94: you might want to increase nstlist (this has no effect on accuracy) +94: +94: NOTE: 27 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.4 +94: Time: 0.002 0.001 190.8 94: (ns/day) (hour/ns) -94: Performance: 868.110 0.028 -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: +94: Performance: 765.339 0.031 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (6 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333233,13 +333231,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: @@ -333255,7 +333246,22 @@ 94: 94: 94: There were 4 NOTEs -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (5 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -333266,6 +333272,7 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333287,19 +333294,17 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.5 +94: Time: 0.002 0.001 187.6 94: (ns/day) (hour/ns) -94: Performance: 978.839 0.025 -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Performance: 843.634 0.028 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: ectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: -94: -94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (10 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 +94: 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333325,6 +333330,9 @@ 94: 94: 94: There were 4 NOTEs +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (9 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -333342,7 +333350,6 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333364,21 +333371,17 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 188.6 +94: Time: 0.002 0.001 188.3 94: (ns/day) (hour/ns) -94: Performance: 902.335 0.027 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Performance: 772.408 0.031 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (9 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 +94: 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333389,17 +333392,8 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -333413,6 +333407,20 @@ 94: 94: 94: There were 4 NOTEs +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (9 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites +94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: @@ -333421,7 +333429,6 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333443,17 +333450,17 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.7 +94: Time: 0.002 0.001 190.8 94: (ns/day) (hour/ns) -94: Performance: 909.887 0.026 +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpPerformance: 773.232 0.031 +94: ectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: -94: 94: Reading virtual site types... 94: Reading virtual site types... +94: +94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (9 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 94: @@ -333466,6 +333473,7 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -333473,7 +333481,6 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.3/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -333483,6 +333490,12 @@ 94: error significantly. 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -333491,12 +333504,6 @@ 94: 94: There were 4 NOTEs 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -333520,18 +333527,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.3 +94: Time: 0.002 0.001 189.6 94: (ns/day) (hour/ns) -94: Performance: 878.516 0.027 +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpPerformance: 813.745 0.029 +94: ectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: 94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (8 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (9 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -333568,7 +333575,6 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -333576,6 +333582,7 @@ 94: 94: 94: There were 4 NOTEs +94: 94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -333595,24 +333602,20 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 11 % of the run time was spent in domain decomposition, -94: 2 % of the run time was spent in pair search, -94: you might want to increase nstlist (this has no effect on accuracy) -94: -94: NOTE: 30 % of the run time was spent communicating energies, +94: NOTE: 31 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 190.7 +94: Time: 0.002 0.001 191.2 94: (ns/day) (hour/ns) -94: Performance: 819.779 0.029 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Performance: 852.900 0.028 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (10 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 @@ -333642,6 +333645,13 @@ 94: 94: There were 4 NOTEs 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 +94: +94: Update groups can not be used for this system because an incompatible virtual site type is used +94: +94: Using 2 MPI processes +94: Using 1 OpenMP thread per MPI process +94: 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -333659,13 +333669,6 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 -94: -94: Update groups can not be used for this system because an incompatible virtual site type is used -94: -94: Using 2 MPI processes -94: Using 1 OpenMP thread per MPI process -94: 94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. @@ -333676,21 +333679,21 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 31 % of the run time was spent communicating energies, +94: NOTE: 32 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.7 -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp (ns/day) (hour/ns) -94: Performance: 842.001 0.029 -94: ectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Time: 0.002 0.001 190.9 +94: (ns/day) (hour/ns) +94: Performance: 840.157 0.029 +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (9 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 94: @@ -333720,12 +333723,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -333733,9 +333730,15 @@ 94: 94: 94: There were 4 NOTEs +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333753,22 +333756,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 31 % of the run time was spent communicating energies, +94: NOTE: 32 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 190.0 +94: Time: 0.002 0.001 182.4 94: (ns/day) (hour/ns) +94: Performance: 807.400 0.030 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Performance: 846.151 0.028 -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... -94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp +94: ectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (10 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (9 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -333807,10 +333810,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -333818,11 +333817,15 @@ 94: 94: 94: There were 4 NOTEs +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: +94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333840,38 +333843,23 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 30 % of the run time was spent communicating energies, +94: NOTE: 33 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 185.1 +94: Time: 0.002 0.001 190.7 94: (ns/day) (hour/ns) -94: Performance: 961.808 0.025 -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Performance: 923.804 0.026 +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: -94: ectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (11 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: -94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: This run will generate roughly 0 Mb of data 94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (12 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333882,8 +333870,15 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -333896,6 +333891,14 @@ 94: 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data +94: 94: There were 4 NOTEs 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 @@ -333915,22 +333918,26 @@ 94: 94: Writing final coordinates. 94: -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpNOTE: 31 % of the run time was spent communicating energies, +94: NOTE: 19 % of the run time was spent in domain decomposition, +94: 2 % of the run time was spent in pair search, +94: you might want to increase nstlist (this has no effect on accuracy) +94: +94: NOTE: 27 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.6 +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp Time: 0.002 0.001 188.8 94: (ns/day) (hour/ns) -94: Performance: 795.195 0.030 +94: Performance: 740.491 0.032 94: ectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: ectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: Reading virtual site types... 94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: +94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (12 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (13 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -333994,18 +334001,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.1 +94: Time: 0.002 0.001 190.2 94: (ns/day) (hour/ns) -94: Performance: 929.729 0.026 +94: Performance: 838.322 0.029 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.3-Debian_2025.3_1 (single precision) 94: +94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (12 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (11 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -334018,12 +334025,12 @@ 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (243 ms total) +94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (215 ms total) 94: 94: [----------] Global test environment tear-down -94: [==========] 37 tests from 2 test suites ran. (250 ms total) +94: [==========] 37 tests from 2 test suites ran. (224 ms total) 94: [ PASSED ] 37 tests. -94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.42 sec +94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.40 sec test 95 Start 95: EnsembleHistogramPotentialPlugin.ForceCalc @@ -334040,7 +334047,7 @@ 95: [----------] 1 test from EnsembleHistogramPotentialPlugin (0 ms total) 95: 95: [----------] Global test environment tear-down -95: [==========] 1 test from 1 test suite ran. (0 ms total) +95: [==========] 1 test from 1 test suite ran. (1 ms total) 95: [ PASSED ] 1 test. 95/96 Test #95: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.06 sec test 96 @@ -334066,15 +334073,15 @@ 100% tests passed, 0 tests failed out of 96 Label Time Summary: -GTest = 863.10 sec*proc (92 tests) -IntegrationTest = 782.58 sec*proc (31 tests) -MpiTest = 655.15 sec*proc (23 tests) -QuickGpuTest = 82.45 sec*proc (23 tests) -SlowGpuTest = 741.89 sec*proc (14 tests) -SlowTest = 71.99 sec*proc (14 tests) -UnitTest = 8.53 sec*proc (47 tests) +GTest = 897.07 sec*proc (92 tests) +IntegrationTest = 820.29 sec*proc (31 tests) +MpiTest = 690.70 sec*proc (23 tests) +QuickGpuTest = 87.24 sec*proc (23 tests) +SlowGpuTest = 773.67 sec*proc (14 tests) +SlowTest = 68.19 sec*proc (14 tests) +UnitTest = 8.59 sec*proc (47 tests) -Total Test time (real) = 337.03 sec +Total Test time (real) = 349.08 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -334309,7 +334316,7 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.2.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (35.2s) +-- Configuring done (27.1s) -- Generating done (0.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.3/build/documentation /usr/bin/make -j12 manual -C build/documentation @@ -334327,192 +334334,190 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs 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src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr/xdr.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/selection/parser.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 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directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib/deflate.c +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem 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-I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/abstractsection.cpp -cd 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-c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/lz77.c +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib/inflate.c +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert 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-I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 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-DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib/zutil.c +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/reduce_fast.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/warnmalloc.c -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/widemuldiv.c -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib/uncompr.c -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/sparsematrix.cpp +[ 1%] Built target tng_io_zlib +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.png +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/gather.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/scatter.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o 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'/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvar_neuralnetworkcompute.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/leapfrog.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/leapfrog.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/lincs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/tmpi_init.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 1%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/topology.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/free1.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free1.png -[ 1%] Built target scanner -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias.cpp -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.png -cd /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -MF CMakeFiles/muparser.dir/src/muParserCallback.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/muparser/src/muParserCallback.cpp +[ 1%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g 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CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/muparser/src/muParserBytecode.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/behaviorcollection.cpp -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/type.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 1%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/leapfrog.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/leapfrog.png -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/lincs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/lincs.png -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/filenameoption.cpp -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/src/scan.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/mpmd-pme.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/mpmd-pme.png /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" @@ -334521,135 +334526,128 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.28 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2025.3/admin -D GMX_CLANG_MINIMUM_REQUIRED_VERSION=14 -D GMX_GCC_MINIMUM_REQUIRED_VERSION=11 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.3/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.3 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.3/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.3/cmake/gmxConfigureVersionInfo.cmake -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert 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-I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/nstric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/nstric.png +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 1%] Built target scanner +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/par-lincs2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/par-lincs2.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/index.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/index.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/texindex.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/texindex.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/download.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/download.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/links.dat /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/links.dat cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/api/gmxlibs.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/api/gmxlibs.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/chain.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/chain.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2025/2025.1.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2025/2025.1.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2025/2025.2.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2025/2025.2.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && 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/usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2023/major/highlights.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2023/major/highlights.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2023/major/features.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2023/major/features.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/f-dr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dr.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy 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CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/muparser/src/muParserDLL.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/fig-04.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-04.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2022/major/highlights.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2022/major/highlights.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2022/major/performance.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2022/major/performance.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2022/major/tools.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2022/major/tools.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2022/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2022/major/bugs-fixed.rst @@ -334658,54 +334656,42 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2022/major/portability.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2022/major/portability.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2022/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2022/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2022/major/api.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2022/major/api.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/f-imps.pdf -antialias -quality 03 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-I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/f-lj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-lj.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2021/2021.5.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2021/2021.5.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2021/2021.4.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2021/2021.4.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.3/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2021/major/performance.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2021/major/performance.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2021/major/tools.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2021/major/tools.rst +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2021/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2021/major/removed-functionality.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/f-morse.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-morse.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2021/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2021/major/deprecated-functionality.rst -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2021/major/portability.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2021/major/portability.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/programs/mdrun/mdrun.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2021/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2021/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/2020.1.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/2020.1.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/2020.2.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/2020.2.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/f-pr.pdf -antialias -quality 03 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/2020.6.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/2020.7.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/2020.7.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/f-rbs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-rbs.png +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/2020.7.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/2020.7.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/highlights.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/highlights.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/features.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/features.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/performance.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/performance.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/tools.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/tools.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/removed-functionality.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/ring-imp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/ring-imp.png +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/portability.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/portability.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2020/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2020/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2019/2019.6.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2019/2019.6.rst @@ -334718,8 +334704,8 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2019/major/highlights.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2019/major/features.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2019/major/performance.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2019/major/tools.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/gapsys-sc.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/gapsys-sc.png +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2019/major/tools.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2019/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2019/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2019/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2019/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2019/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2019/major/deprecated-functionality.rst @@ -334736,77 +334722,76 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2018/major/features.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2018/major/features.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2018/major/performance.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2018/major/performance.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2018/major/tools.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2018/major/tools.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/subst-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/functions/plots/subst-im.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2018/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2018/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/release-notes/2018/major/removed-features.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/release-notes/2018/major/removed-features.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/include 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/usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/gmxapi/userguide/install.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/userguide/install.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/gmxapi/userguide/pythonreference.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/userguide/pythonreference.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/gmxapi/userguide/usage.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/special/plots/awh-traj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-traj.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/nblib/index.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/nblib/index.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/nblib/guide-to-writing-MD-programs.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/nblib/guide-to-writing-MD-programs.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy 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-I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/special/plots/awh-sampleweights.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-sampleweights.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/introduction.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/introduction.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/definitions.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/definitions.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/topologies.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/topologies.rst -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/special/plots/compelsetup.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/special/plots/compelsetup.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/particle-type.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 4%] Built target tng_io_obj -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_histogram.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/special/plots/awh-traj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-traj.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/parameter-files.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/parameter-files.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/molecule-definition.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/constraint-algorithm-section.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/constraint-algorithm-section.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/pdb2gmx-input-files.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/pdb2gmx-input-files.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/topology-file-formats.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/topologies/force-field-organization.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/topologies/force-field-organization.rst +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/special/plots/compelsetup.pdf -antialias -quality 03 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/details.rst @@ -334814,14 +334799,12 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/references.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/references.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/plots/GMX_logos/gmx_falcon_blue.png /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/plots/GMX_logos/gmx_falcon_blue.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/plots/plotje.png /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/plots/plotje.png -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/simulated-annealing.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/stochastic-dynamics.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/stochastic-dynamics.rst @@ -334832,50 +334815,42 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/replica-exchange.rst /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/replica-exchange.rst cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/essential-dynamics.rst 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.3/docs/reference-manual/special/plots/pullref.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/special/plots/pullref.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/plots/parsort.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/plots/parsort.pdf -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD 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/build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/plots/ring.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/plots/ring.pdf -cd /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.pdf @@ -334923,66 +334900,58 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.pdf -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -Wl,--dependency-file=CMakeFiles/muparser.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" -cd 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/dih-def.png cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.3/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf +[ 4%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarbias_opes.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC 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../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" +cd /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 37%] Built target muparser +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/pullutil.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 38%] Built target options cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_distances.cpp @@ -335016,14 +335022,16 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_torchann.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvardeps.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 38%] Built target pulling cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarparse.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" @@ -335031,6 +335039,8 @@ /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_io.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/external/colvars/colvarproxy_replicas.cpp /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" @@ -335038,37 +335048,34 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/mttk.cpp @@ -335076,10 +335083,10 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/referencetemperaturemanager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 41%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include 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CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/pulling/include 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CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator/statepropagatordata.cpp @@ -335839,14 +335846,14 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/handlerestart.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp -cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.3/src/include 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/build/reproducible-path/gromacs-2025.3/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.3/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp /build/reproducible-path/gromacs-2025.3/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': 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-I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.3/src/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.3/src -I/build/reproducible-path/gromacs-2025.3/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.3/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.3/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.3/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.3/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.3=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.3/api/gmxapi/cpp/session.cpp @@ -335998,9 +336005,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.3/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] @@ -371625,7 +371632,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (835 pages, 13193184 bytes). +Output written on gromacs.pdf (835 pages, 13193188 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.28 (TeX Live 2025/Debian) (preloaded format=pdflatex) @@ -373999,7 +374006,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (843 pages, 13624926 bytes). +Output written on gromacs.pdf (843 pages, 13624930 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.3/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.28 (TeX Live 2025/Debian) (preloaded format=pdflatex) @@ -376368,7 +376375,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (843 pages, 13624918 bytes). +Output written on gromacs.pdf (843 pages, 13624919 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' [100%] Built target pdf @@ -376397,164 +376404,164 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/man.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/muparser /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/muparser /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs 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'/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make 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directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 5%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -[ 5%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 5%] Built target lmfit_objlib +[ 0%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Nothing to be done for 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +[ 7%] Built target tng_io_obj +[ 7%] Built target internal_rpc_xdr +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -[ 7%] Built target tng_io_zlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation 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/build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 13%] Built target energyanalysis -[ 13%] Built target gmx_objlib -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 13%] Built target options +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 13%] Built target mdrun_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 13%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 16%] Built target colvars_objlib -[ 41%] Built target sphinx-input-rst -[ 41%] Built target pulling +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 13%] Built target energyanalysis +[ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +[ 13%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 16%] Built target colvars_objlib +[ 41%] Built target sphinx-input-rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' @@ -376587,9 +376594,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[100%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +[100%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' @@ -376629,9 +376636,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2025.3/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.3/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.3/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' @@ -376655,203 +376662,203 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/muparser /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.3/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 1%] Built target tng_io_obj make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 1%] Built target internal_rpc_xdr +[ 1%] Built target lmfit_objlib +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 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Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -[ 1%] Built target thread_mpi -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs /build/reproducible-path/gromacs-2025.3/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 2%] Built target tng_io_obj -[ 2%] Built target linearalgebra -[ 2%] Built target internal_rpc_xdr -[ 4%] Built target muparser -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +[ 8%] Built target sphinx-image-conversion +[ 10%] Built target tng_io_zlib +[ 10%] Built target linearalgebra +[ 11%] Built target muparser +[ 13%] Built target options /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build +[ 16%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 5%] Built target options +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/doxygen-source-timestamp.txt make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.3/cmake/gmxConfigureVersionInfo.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs /build/reproducible-path/gromacs-2025.3/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -[ 7%] Built target tng_io_zlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 13%] Built target sphinx-image-conversion -[ 13%] Built target gmx_objlib /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/doxygen-source-timestamp.txt +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 16%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 13%] Built target energyanalysis -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.3/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.3/cmake/gmxConfigureVersionInfo.cmake -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 16%] Built target mdrun_objlib +[ 16%] Built target gmx_objlib +[ 16%] Built target doxygen-version +[ 16%] Built target doxygen-source-timestamp +[ 41%] Built target sphinx-input-rst +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 13%] Built target mdrun_objlib -[ 13%] Built target pulling +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +[ 41%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 16%] Built target colvars_objlib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version -[ 41%] Built target sphinx-input-rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 41%] Built target doxygen-source-timestamp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 41%] Built target doxygen-version -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake [ 41%] Built target taskassignment +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. +Running Doxygen... make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs [ 42%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. -Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 15 of file 'Doxyfile-xml' has become obsolete. @@ -376872,15 +376879,15 @@ cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -[ 98%] Built target gmx +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +[ 98%] Built target gmx [ 98%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' @@ -376935,9 +376942,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2025.3/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2025.3/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.3/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.3/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -377196,20 +377203,20 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-user.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.3/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.3 -B /build/reproducible-path/gromacs-2025.3/build/documentation -o /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.3/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.3 -B /build/reproducible-path/gromacs-2025.3/build/documentation -o /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... -warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. - To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" /build/reproducible-path/gromacs-2025.3/docs/doxygen/doxygenxml.py:58: SyntaxWarning: invalid escape sequence '\l' contents of the detailed description (presence of a \libinternal command in +warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. + To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" /build/reproducible-path/gromacs-2025.3/docs/doxygen/doxygenxml.py:343: SyntaxWarning: invalid escape sequence '\i' self, "\internal does not cover whole documentation" /build/reproducible-path/gromacs-2025.3/docs/doxygen/doxygenxml.py:350: SyntaxWarning: invalid escape sequence '\l' @@ -377224,22 +377231,22 @@ /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +cd /build/reproducible-path/gromacs-2025.3/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/documentation' cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake cd /build/reproducible-path/gromacs-2025.3/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but veryNOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. likely produce extra warnings. - +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" @@ -381841,133 +381848,133 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi 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/build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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/build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && 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directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f 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make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 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src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 0%] Built target scanner +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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lmfit_objlib -[ 0%] Built target internal_rpc_xdr +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 0%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 2%] Built target gmx_objlib +[ 0%] Built target lmfit_objlib +[ 0%] Built target mdrun_objlib +[ 0%] Built target linearalgebra +[ 0%] Built target energyanalysis +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 2%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 2%] Built target energyanalysis +[ 4%] Built target thread_mpi +[ 6%] Built target release-version-info +[ 6%] Built target gmx_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -[ 2%] Built target mdrun_objlib +[ 6%] Built target internal_rpc_xdr /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 4%] Built target thread_mpi -[ 6%] Built target options [ 8%] Built target tng_io_obj -[ 8%] Built target release-version-info +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 8%] Built target pulling [ 13%] Built target colvars_objlib -[ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[ 13%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 13%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -381988,21 +381995,21 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs /build/reproducible-path/gromacs-2025.3/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +[ 97%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -[ 97%] Built target gmx +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -382015,38 +382022,41 @@ cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [100%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' [100%] Built target argon-forces-integration [100%] Built target methane-water-integration make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. @@ -382056,13 +382066,10 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' +[100%] Built target _gmxapi [100%] Built target gmxapi_extension_ensemblepotential [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend -[100%] Built target _gmxapi make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi' cd /build/reproducible-path/gromacs-2025.3/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.3/build/mpi /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.3/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi' @@ -382720,126 +382727,126 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/mpi-dp 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Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make 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PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory 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src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 0%] Built target scanner -[ 0%] Built target internal_rpc_xdr +[ 0%] Built target thread_mpi [ 0%] Built target lmfit_objlib -[ 0%] Built target linearalgebra [ 0%] Built target energyanalysis +[ 0%] Built target tng_io_obj +[ 0%] Built target linearalgebra +[ 0%] Built target release-version-info +[ 0%] Built target internal_rpc_xdr /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 0%] Built target thread_mpi make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/pulling 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi-dp /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [ 4%] Built target colvars_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. @@ -382864,24 +382871,24 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/mpi-dp 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api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' @@ -382890,19 +382897,19 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.3/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/mpi-dp 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+/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' [100%] Built target methane-water-integration [100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/mpi-dp' @@ -383552,113 +383559,113 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.3-Debian_2025.3_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.3 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.3/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.3-1 -P /build/reproducible-path/gromacs-2025.3/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/options /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/options 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directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 0%] Built target scanner make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 0%] Built target lmfit_objlib +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -[ 0%] Built target internal_rpc_xdr -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 0%] Built target lmfit_objlib +[ 0%] Built target scanner [ 0%] Built target energyanalysis +[ 0%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' [ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target mdrun_objlib +[ 0%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -[ 2%] Built target tng_io_obj -[ 2%] Built target release-version-info -[ 2%] Built target gmx_objlib -[ 2%] Built target mdrun_objlib -[ 2%] Built target options -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 6%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 4%] Built target thread_mpi +[ 6%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 6%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' @@ -383671,13 +383678,13 @@ [ 12%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' +cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" [ 12%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build @@ -383704,50 +383711,50 @@ cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/src/programs /build/reproducible-path/gromacs-2025.3/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' -cd /build/reproducible-path/gromacs-2025.3/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic' 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directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +[ 0%] Built target lmfit_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 0%] Built target internal_rpc_xdr +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" [ 0%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 0%] Built target lmfit_objlib -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 0%] Built target internal_rpc_xdr /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 0%] Built target mdrun_objlib [ 0%] Built target energyanalysis -[ 0%] Built target linearalgebra -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +[ 2%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 0%] Built target gmx_objlib +[ 2%] Built target gmx_objlib +[ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target tng_io_obj -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -[ 2%] Built target mdrun_objlib [ 4%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 8%] Built target thread_mpi -[ 8%] Built target options +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 8%] Built target options +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[ 10%] Built target pulling +[ 12%] Built target colvars_objlib +[ 14%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 14%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' [ 14%] Built target taskassignment @@ -384646,18 +384653,18 @@ /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.3/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +[ 95%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[ 95%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' @@ -384671,21 +384678,21 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.3/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.3 /build/reproducible-path/gromacs-2025.3/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.3/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' -[100%] Built target methane-water-integration [100%] Built target argon-forces-integration +[100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.3/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.3/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -385351,7 +385358,7 @@ Now scanning "/build/reproducible-path/gromacs-2025.3/debian/gromacs-data/usr/share/doc", found 24753 files. Now have 24753 files in total. Removed 0 files due to nonunique device and inode. -Total size is 413887226 bytes or 395 MiB +Total size is 413885833 bytes or 395 MiB Removed 8202 files due to unique sizes from list. 16551 files left. Now eliminating candidates based on first bytes: removed 3542 files from list. 13009 files left. Now eliminating candidates based on last bytes: removed 1801 files from list. 11208 files left. @@ -394213,14 +394220,14 @@ dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a +dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.3-1_arm64.deb'. dpkg-deb: building package 'gromacs' in '../gromacs_2025.3-1_arm64.deb'. +dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.3-1_arm64.deb'. dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.3-1_arm64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2025.3-1_arm64.deb'. -dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.3-1_arm64.deb'. -dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.3-1_arm64.deb'. -dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.3-1_arm64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2025.3-1_arm64.deb'. dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.3-1_arm64.deb'. +dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.3-1_arm64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2025.3-1_arm64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2025.3-1_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -394228,12 +394235,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1732628/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1732628/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/694897 and its subdirectories -I: Current time: Sat Oct 3 16:10:46 -12 2026 -I: pbuilder-time-stamp: 1791087046 +I: removing directory /srv/workspace/pbuilder/1732628 and its subdirectories +I: Current time: Mon Sep 1 14:30:37 +14 2025 +I: pbuilder-time-stamp: 1756686637